Molecule SMILES: COC1CC(=O)C=C1C
Rotational constants A, B, C (GHz): 2.42618, 1.30361, 0.88485
Dipole moment mu (Debye): 3.7462
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1312.5014
Zero-point vibrational energy (Hartree): 0.157754
Internal energy at 0 K (Hartree): -423.061383
Internal energy at 298.15 K (Hartree): -423.052086
Enthalpy at 298.15 K (Hartree): -423.051142
Free energy at 298.15 K (Hartree): -423.095874
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1883.839121319
Atomization energy at 298.15 K (kcal/mol): -1894.892064845
Atomization enthalpy at 298.15 K (kcal/mol): -1905.5609728631
Atomization free energy at 298.15 K (kcal/mol): -1755.9716123891