Molecule SMILES: CC1(O)C2CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.15387, 1.9028, 1.62549
Dipole moment mu (Debye): 1.6597
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 962.051
Zero-point vibrational energy (Hartree): 0.157702
Internal energy at 0 K (Hartree): -422.988083
Internal energy at 298.15 K (Hartree): -422.979541
Enthalpy at 298.15 K (Hartree): -422.978596
Free energy at 298.15 K (Hartree): -423.020247
Heat capacity at 298.15 K (cal/mol K): 34.47
Atomization energy at 0 K (kcal/mol): -1837.8427116191
Atomization energy at 298.15 K (kcal/mol): -1849.3694244401
Atomization enthalpy at 298.15 K (kcal/mol): -1860.037704949
Atomization free energy at 298.15 K (kcal/mol): -1708.514989246