Molecule SMILES: COC1C2C=CCC12O
Rotational constants A, B, C (GHz): 2.378, 1.57717, 1.24262
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1090.9369
Zero-point vibrational energy (Hartree): 0.158315
Internal energy at 0 K (Hartree): -423.002048
Internal energy at 298.15 K (Hartree): -422.993385
Enthalpy at 298.15 K (Hartree): -422.992441
Free energy at 298.15 K (Hartree): -423.035089
Heat capacity at 298.15 K (cal/mol K): 33.118
Atomization energy at 0 K (kcal/mol): -1846.6058748041
Atomization energy at 298.15 K (kcal/mol): -1858.0566590361
Atomization enthalpy at 298.15 K (kcal/mol): -1868.725567054
Atomization free energy at 298.15 K (kcal/mol): -1717.8284778241