Molecule SMILES: OCC1=C2CC3C(C1)C23
Rotational constants A, B, C (GHz): 3.26226, 1.51854, 1.19634
Dipole moment mu (Debye): 1.7629
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.1727
Electronic spatial extent r2 (Bohr^2): 1058.5789
Zero-point vibrational energy (Hartree): 0.159487
Internal energy at 0 K (Hartree): -385.784473
Internal energy at 298.15 K (Hartree): -385.776789
Enthalpy at 298.15 K (Hartree): -385.775845
Free energy at 298.15 K (Hartree): -385.816433
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1846.751456892
Atomization energy at 298.15 K (kcal/mol): -1858.817199944
Atomization enthalpy at 298.15 K (kcal/mol): -1869.486107962
Atomization free energy at 298.15 K (kcal/mol): -1717.551746355