Molecule SMILES: CCC12COC(O1)C=C2
Rotational constants A, B, C (GHz): 3.22489, 1.4777, 1.32655
Dipole moment mu (Debye): 1.7937
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1041.337
Zero-point vibrational energy (Hartree): 0.160008
Internal energy at 0 K (Hartree): -423.022633
Internal energy at 298.15 K (Hartree): -423.014915
Enthalpy at 298.15 K (Hartree): -423.013971
Free energy at 298.15 K (Hartree): -423.054705
Heat capacity at 298.15 K (cal/mol K): 30.682
Atomization energy at 0 K (kcal/mol): -1859.5231475691
Atomization energy at 298.15 K (kcal/mol): -1871.566927806
Atomization enthalpy at 298.15 K (kcal/mol): -1882.2358358241
Atomization free energy at 298.15 K (kcal/mol): -1730.137694368