Molecule SMILES: CC1(C2CC1[NH2+]2)C([O-])=O
Rotational constants A, B, C (GHz): 2.85114, 1.63301, 1.18281
Dipole moment mu (Debye): 6.0361
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1043.2351
Zero-point vibrational energy (Hartree): 0.148501
Internal energy at 0 K (Hartree): -439.052058
Internal energy at 298.15 K (Hartree): -439.044311
Enthalpy at 298.15 K (Hartree): -439.043367
Free energy at 298.15 K (Hartree): -439.084479
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1729.3834285501
Atomization energy at 298.15 K (kcal/mol): -1740.5198307731
Atomization enthalpy at 298.15 K (kcal/mol): -1750.595742786
Atomization free energy at 298.15 K (kcal/mol): -1606.594349957