Molecule SMILES: CC1CC2CC2C1C=O
Rotational constants A, B, C (GHz): 2.47779, 1.40567, 1.10975
Dipole moment mu (Debye): 2.9622
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1175.8653
Zero-point vibrational energy (Hartree): 0.183269
Internal energy at 0 K (Hartree): -387.100208
Internal energy at 298.15 K (Hartree): -387.091583
Enthalpy at 298.15 K (Hartree): -387.090639
Free energy at 298.15 K (Hartree): -387.133698
Heat capacity at 298.15 K (cal/mol K): 33.207
Atomization energy at 0 K (kcal/mol): -2044.5353910931
Atomization energy at 298.15 K (kcal/mol): -2057.7877536641
Atomization enthalpy at 298.15 K (kcal/mol): -2069.642653692
Atomization free energy at 298.15 K (kcal/mol): -1902.9248075541