Molecule SMILES: CC1CC1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.37974, 1.60668, 1.32096
Dipole moment mu (Debye): 5.4372
Isotropic polarizability alpha (Bohr^3): 64.57
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 971.5596
Zero-point vibrational energy (Hartree): 0.142047
Internal energy at 0 K (Hartree): -401.028378
Internal energy at 298.15 K (Hartree): -401.02004
Enthalpy at 298.15 K (Hartree): -401.019096
Free energy at 298.15 K (Hartree): -401.061039
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1618.372066378
Atomization energy at 298.15 K (kcal/mol): -1628.2484305291
Atomization enthalpy at 298.15 K (kcal/mol): -1637.731974046
Atomization free energy at 298.15 K (kcal/mol): -1504.86070835