Molecule SMILES: OCC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 3.49732, 1.41768, 1.17492
Dipole moment mu (Debye): 2.179
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1079.1134
Zero-point vibrational energy (Hartree): 0.159379
Internal energy at 0 K (Hartree): -385.779516
Internal energy at 298.15 K (Hartree): -385.771664
Enthalpy at 298.15 K (Hartree): -385.77072
Free energy at 298.15 K (Hartree): -385.811709
Heat capacity at 298.15 K (cal/mol K): 31.053
Atomization energy at 0 K (kcal/mol): -1843.6408947791
Atomization energy at 298.15 K (kcal/mol): -1855.601216319
Atomization enthalpy at 298.15 K (kcal/mol): -1866.270124337
Atomization free energy at 298.15 K (kcal/mol): -1714.587393839