Molecule SMILES: C1CC(=O)C=CC1=O
Rotational constants A, B, C (GHz): 4.76246, 1.58851, 1.22976
Dipole moment mu (Debye): 0.0809
Isotropic polarizability alpha (Bohr^3): 65.88
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0958
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 914.1856
Zero-point vibrational energy (Hartree): 0.107986
Internal energy at 0 K (Hartree): -382.594929
Internal energy at 298.15 K (Hartree): -382.588144
Enthalpy at 298.15 K (Hartree): -382.5872
Free energy at 298.15 K (Hartree): -382.626251
Heat capacity at 298.15 K (cal/mol K): 25.167
Atomization energy at 0 K (kcal/mol): -1495.668329009
Atomization energy at 298.15 K (kcal/mol): -1503.8541839141
Atomization enthalpy at 298.15 K (kcal/mol): -1511.558739416
Atomization free energy at 298.15 K (kcal/mol): -1401.6812860071