Molecule SMILES: OCC12CCC1C=CC2
Rotational constants A, B, C (GHz): 2.58544, 1.51721, 1.18188
Dipole moment mu (Debye): 1.3136
Isotropic polarizability alpha (Bohr^3): 82.91
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1122.323
Zero-point vibrational energy (Hartree): 0.183705
Internal energy at 0 K (Hartree): -387.088173
Internal energy at 298.15 K (Hartree): -387.079766
Enthalpy at 298.15 K (Hartree): -387.078822
Free energy at 298.15 K (Hartree): -387.12108
Heat capacity at 298.15 K (cal/mol K): 32.94
Atomization energy at 0 K (kcal/mol): -2036.983320278
Atomization energy at 298.15 K (kcal/mol): -2050.3724798111
Atomization enthalpy at 298.15 K (kcal/mol): -2062.227379839
Atomization free energy at 298.15 K (kcal/mol): -1895.0068989921