Molecule SMILES: OCC12C=CC3CC1C23
Rotational constants A, B, C (GHz): 3.40656, 1.41644, 1.23588
Dipole moment mu (Debye): 1.4377
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1064.4362
Zero-point vibrational energy (Hartree): 0.160564
Internal energy at 0 K (Hartree): -385.852553
Internal energy at 298.15 K (Hartree): -385.845003
Enthalpy at 298.15 K (Hartree): -385.844059
Free energy at 298.15 K (Hartree): -385.884491
Heat capacity at 298.15 K (cal/mol K): 30.477
Atomization energy at 0 K (kcal/mol): -1889.4722696121
Atomization energy at 298.15 K (kcal/mol): -1901.62209887
Atomization enthalpy at 298.15 K (kcal/mol): -1912.291006888
Atomization free energy at 298.15 K (kcal/mol): -1760.2587538771