Molecule SMILES: O=CC1CC1C(=O)C=O
Rotational constants A, B, C (GHz): 2.91617, 0.96231, 0.92576
Dipole moment mu (Debye): 2.7459
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.109
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1299.9627
Zero-point vibrational energy (Hartree): 0.109738
Internal energy at 0 K (Hartree): -457.775993
Internal energy at 298.15 K (Hartree): -457.76715
Enthalpy at 298.15 K (Hartree): -457.766206
Free energy at 298.15 K (Hartree): -457.810828
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1568.7637148741
Atomization energy at 298.15 K (kcal/mol): -1576.546709001
Atomization enthalpy at 298.15 K (kcal/mol): -1584.843632999
Atomization free energy at 298.15 K (kcal/mol): -1467.5979689121