Molecule SMILES: O=CC1C2CC1C21CO1
Rotational constants A, B, C (GHz): 4.28753, 1.06745, 0.95828
Dipole moment mu (Debye): 1.36
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1211.9016
Zero-point vibrational energy (Hartree): 0.135319
Internal energy at 0 K (Hartree): -421.748614
Internal energy at 298.15 K (Hartree): -421.741008
Enthalpy at 298.15 K (Hartree): -421.740063
Free energy at 298.15 K (Hartree): -421.781031
Heat capacity at 298.15 K (cal/mol K): 29.148
Atomization energy at 0 K (kcal/mol): -1687.916378812
Atomization energy at 298.15 K (kcal/mol): -1698.2533345691
Atomization enthalpy at 298.15 K (kcal/mol): -1707.735623068
Atomization free energy at 298.15 K (kcal/mol): -1572.1183779881