Molecule SMILES: CCC12OC1C1CC2C1
Rotational constants A, B, C (GHz): 2.88636, 1.55781, 1.29108
Dipole moment mu (Debye): 1.8457
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 1076.8503
Zero-point vibrational energy (Hartree): 0.184084
Internal energy at 0 K (Hartree): -387.052597
Internal energy at 298.15 K (Hartree): -387.044897
Enthalpy at 298.15 K (Hartree): -387.043953
Free energy at 298.15 K (Hartree): -387.084651
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -2014.659060094
Atomization energy at 298.15 K (kcal/mol): -2028.49186849
Atomization enthalpy at 298.15 K (kcal/mol): -2040.346768518
Atomization free energy at 298.15 K (kcal/mol): -1872.147373631