Molecule SMILES: CC1CC1([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 3.62498, 0.94028, 0.848
Dipole moment mu (Debye): 6.4564
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1408.8819
Zero-point vibrational energy (Hartree): 0.17022
Internal energy at 0 K (Hartree): -440.31351
Internal energy at 298.15 K (Hartree): -440.30395
Enthalpy at 298.15 K (Hartree): -440.303006
Free energy at 298.15 K (Hartree): -440.348099
Heat capacity at 298.15 K (cal/mol K): 35.681
Atomization energy at 0 K (kcal/mol): -1893.1042917041
Atomization energy at 298.15 K (kcal/mol): -1904.8801255981
Atomization enthalpy at 298.15 K (kcal/mol): -1916.142029621
Atomization free energy at 298.15 K (kcal/mol): -1758.304690851