Molecule SMILES: O=CC1CC1CC1CO1
Rotational constants A, B, C (GHz): 4.26535, 0.71496, 0.66087
Dipole moment mu (Debye): 3.0756
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1676.014
Zero-point vibrational energy (Hartree): 0.157697
Internal energy at 0 K (Hartree): -422.998212
Internal energy at 298.15 K (Hartree): -422.989133
Enthalpy at 298.15 K (Hartree): -422.988189
Free energy at 298.15 K (Hartree): -423.033327
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1844.1987502801
Atomization energy at 298.15 K (kcal/mol): -1855.3884907681
Atomization enthalpy at 298.15 K (kcal/mol): -1866.057398786
Atomization free energy at 298.15 K (kcal/mol): -1716.7228069661