Molecule SMILES: OCC1C=CC2CCC12
Rotational constants A, B, C (GHz): 3.32302, 1.1843, 0.98573
Dipole moment mu (Debye): 1.5039
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1251.4573
Zero-point vibrational energy (Hartree): 0.184273
Internal energy at 0 K (Hartree): -387.082772
Internal energy at 298.15 K (Hartree): -387.074384
Enthalpy at 298.15 K (Hartree): -387.07344
Free energy at 298.15 K (Hartree): -387.115892
Heat capacity at 298.15 K (cal/mol K): 32.616
Atomization energy at 0 K (kcal/mol): -2033.594144169
Atomization energy at 298.15 K (kcal/mol): -2046.995226373
Atomization enthalpy at 298.15 K (kcal/mol): -2058.850126401
Atomization free energy at 298.15 K (kcal/mol): -1891.7513823