Molecule SMILES: CC(=O)C12CC(O1)C=C2
Rotational constants A, B, C (GHz): 3.34072, 1.43609, 1.2364
Dipole moment mu (Debye): 2.1167
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1041.3897
Zero-point vibrational energy (Hartree): 0.134474
Internal energy at 0 K (Hartree): -421.794512
Internal energy at 298.15 K (Hartree): -421.786529
Enthalpy at 298.15 K (Hartree): -421.785585
Free energy at 298.15 K (Hartree): -421.827673
Heat capacity at 298.15 K (cal/mol K): 30.324
Atomization energy at 0 K (kcal/mol): -1716.7177868941
Atomization energy at 298.15 K (kcal/mol): -1726.818171758
Atomization enthalpy at 298.15 K (kcal/mol): -1736.3010877661
Atomization free energy at 298.15 K (kcal/mol): -1601.3866527661