Molecule SMILES: CC12CC1[NH2+]C2C([O-])=O
Rotational constants A, B, C (GHz): 2.5565, 1.49309, 1.16671
Dipole moment mu (Debye): 5.1096
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1096.0874
Zero-point vibrational energy (Hartree): 0.147975
Internal energy at 0 K (Hartree): -439.080386
Internal energy at 298.15 K (Hartree): -439.072089
Enthalpy at 298.15 K (Hartree): -439.071144
Free energy at 298.15 K (Hartree): -439.113425
Heat capacity at 298.15 K (cal/mol K): 31.498
Atomization energy at 0 K (kcal/mol): -1747.159503502
Atomization energy at 298.15 K (kcal/mol): -1757.9507757751
Atomization enthalpy at 298.15 K (kcal/mol): -1768.026060279
Atomization free energy at 298.15 K (kcal/mol): -1624.758225471