Molecule SMILES: CC1(CC([O-])=O)C[NH2+]1
Rotational constants A, B, C (GHz): 3.69237, 1.46184, 1.28512
Dipole moment mu (Debye): 5.7108
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 989.4694
Zero-point vibrational energy (Hartree): 0.142236
Internal energy at 0 K (Hartree): -401.019797
Internal energy at 298.15 K (Hartree): -401.011809
Enthalpy at 298.15 K (Hartree): -401.010865
Free energy at 298.15 K (Hartree): -401.052387
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1612.987411649
Atomization energy at 298.15 K (kcal/mol): -1623.0834039501
Atomization enthalpy at 298.15 K (kcal/mol): -1632.5669474671
Atomization free energy at 298.15 K (kcal/mol): -1499.4315004821