Molecule SMILES: COC12CC1C(O)C=C2
Rotational constants A, B, C (GHz): 3.99095, 1.15094, 1.01756
Dipole moment mu (Debye): 1.4015
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1210.6581
Zero-point vibrational energy (Hartree): 0.158358
Internal energy at 0 K (Hartree): -422.997488
Internal energy at 298.15 K (Hartree): -422.98875
Enthalpy at 298.15 K (Hartree): -422.987805
Free energy at 298.15 K (Hartree): -423.030726
Heat capacity at 298.15 K (cal/mol K): 33.244
Atomization energy at 0 K (kcal/mol): -1843.744433764
Atomization energy at 298.15 K (kcal/mol): -1855.1481548211
Atomization enthalpy at 298.15 K (kcal/mol): -1865.81643533
Atomization free energy at 298.15 K (kcal/mol): -1715.090656057