Molecule SMILES: CC1(CC1)[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 3.1011, 0.99455, 0.88301
Dipole moment mu (Debye): 5.3587
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1375.4842
Zero-point vibrational energy (Hartree): 0.170521
Internal energy at 0 K (Hartree): -440.303429
Internal energy at 298.15 K (Hartree): -440.294104
Enthalpy at 298.15 K (Hartree): -440.293159
Free energy at 298.15 K (Hartree): -440.338235
Heat capacity at 298.15 K (cal/mol K): 34.915
Atomization energy at 0 K (kcal/mol): -1886.7783734751
Atomization energy at 298.15 K (kcal/mol): -1898.7016719841
Atomization enthalpy at 298.15 K (kcal/mol): -1909.962948498
Atomization free energy at 298.15 K (kcal/mol): -1752.114942075