Molecule SMILES: CC(C([O-])=O)C1(C)C[NH2+]1
Rotational constants A, B, C (GHz): 2.34365, 1.37516, 1.11668
Dipole moment mu (Debye): 5.3907
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1180.883
Zero-point vibrational energy (Hartree): 0.170359
Internal energy at 0 K (Hartree): -440.309409
Internal energy at 298.15 K (Hartree): -440.300012
Enthalpy at 298.15 K (Hartree): -440.299068
Free energy at 298.15 K (Hartree): -440.343499
Heat capacity at 298.15 K (cal/mol K): 35.252
Atomization energy at 0 K (kcal/mol): -1890.5308772951
Atomization energy at 298.15 K (kcal/mol): -1902.408995156
Atomization enthalpy at 298.15 K (kcal/mol): -1913.670899179
Atomization free energy at 298.15 K (kcal/mol): -1755.4181494511