Molecule SMILES: CC1C2C1C1CC2CO1
Rotational constants A, B, C (GHz): 3.26164, 1.42077, 1.39814
Dipole moment mu (Debye): 1.5391
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.091
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1059.109
Zero-point vibrational energy (Hartree): 0.185755
Internal energy at 0 K (Hartree): -387.081187
Internal energy at 298.15 K (Hartree): -387.074023
Enthalpy at 298.15 K (Hartree): -387.073079
Free energy at 298.15 K (Hartree): -387.1123
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -2032.5995424041
Atomization energy at 298.15 K (kcal/mol): -2046.7686956241
Atomization enthalpy at 298.15 K (kcal/mol): -2058.623595652
Atomization free energy at 298.15 K (kcal/mol): -1889.4973699721