Molecule SMILES: O=CC12OC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.69408, 1.63754, 1.35376
Dipole moment mu (Debye): 3.0338
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0537
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 941.061
Zero-point vibrational energy (Hartree): 0.087238
Internal energy at 0 K (Hartree): -456.534263
Internal energy at 298.15 K (Hartree): -456.526936
Enthalpy at 298.15 K (Hartree): -456.525992
Free energy at 298.15 K (Hartree): -456.56638
Heat capacity at 298.15 K (cal/mol K): 26.977
Atomization energy at 0 K (kcal/mol): -1417.4185842181
Atomization energy at 298.15 K (kcal/mol): -1424.375776501
Atomization enthalpy at 298.15 K (kcal/mol): -1431.486708489
Atomization free energy at 298.15 K (kcal/mol): -1327.918230566