Molecule SMILES: OCC12CCC1=CCC2
Rotational constants A, B, C (GHz): 2.31572, 1.63261, 1.16767
Dipole moment mu (Debye): 1.0525
Isotropic polarizability alpha (Bohr^3): 84.85
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1131.5032
Zero-point vibrational energy (Hartree): 0.183556
Internal energy at 0 K (Hartree): -387.069876
Internal energy at 298.15 K (Hartree): -387.061384
Enthalpy at 298.15 K (Hartree): -387.06044
Free energy at 298.15 K (Hartree): -387.102713
Heat capacity at 298.15 K (cal/mol K): 33.364
Atomization energy at 0 K (kcal/mol): -2025.5017881051
Atomization energy at 298.15 K (kcal/mol): -2038.837609373
Atomization enthalpy at 298.15 K (kcal/mol): -2050.692509401
Atomization free energy at 298.15 K (kcal/mol): -1883.4814411891