Molecule SMILES: C1CC(=O)C=C1C=O
Rotational constants A, B, C (GHz): 5.81168, 1.27715, 1.06062
Dipole moment mu (Debye): 0.5692
Isotropic polarizability alpha (Bohr^3): 68.12
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0996
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1028.328
Zero-point vibrational energy (Hartree): 0.106946
Internal energy at 0 K (Hartree): -382.59093
Internal energy at 298.15 K (Hartree): -382.58373
Enthalpy at 298.15 K (Hartree): -382.582786
Free energy at 298.15 K (Hartree): -382.622992
Heat capacity at 298.15 K (cal/mol K): 25.606
Atomization energy at 0 K (kcal/mol): -1493.1589205181
Atomization energy at 298.15 K (kcal/mol): -1501.0843591881
Atomization enthalpy at 298.15 K (kcal/mol): -1508.78891469
Atomization free energy at 298.15 K (kcal/mol): -1399.636234176