Molecule SMILES: C1CC(=O)CC(=C1)C=O
Rotational constants A, B, C (GHz): 2.83707, 1.21846, 0.88918
Dipole moment mu (Debye): 4.2951
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1834
Electronic spatial extent r2 (Bohr^2): 1258.3675
Zero-point vibrational energy (Hartree): 0.13579
Internal energy at 0 K (Hartree): -421.880236
Internal energy at 298.15 K (Hartree): -421.872048
Enthalpy at 298.15 K (Hartree): -421.871104
Free energy at 298.15 K (Hartree): -421.913635
Heat capacity at 298.15 K (cal/mol K): 30.177
Atomization energy at 0 K (kcal/mol): -1770.5103684101
Atomization energy at 298.15 K (kcal/mol): -1780.4821139291
Atomization enthalpy at 298.15 K (kcal/mol): -1789.965029937
Atomization free energy at 298.15 K (kcal/mol): -1655.3285814241