Molecule SMILES: OCC1=CC2CCC1C2
Rotational constants A, B, C (GHz): 3.28763, 1.1998, 1.14124
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1187.8612
Zero-point vibrational energy (Hartree): 0.185158
Internal energy at 0 K (Hartree): -387.098827
Internal energy at 298.15 K (Hartree): -387.090788
Enthalpy at 298.15 K (Hartree): -387.089844
Free energy at 298.15 K (Hartree): -387.131479
Heat capacity at 298.15 K (cal/mol K): 31.862
Atomization energy at 0 K (kcal/mol): -2043.6688011641
Atomization energy at 298.15 K (kcal/mol): -2057.288884009
Atomization enthalpy at 298.15 K (kcal/mol): -2069.143784037
Atomization free energy at 298.15 K (kcal/mol): -1901.5323650831