Molecule SMILES: C1CC(=O)C(=C1)C=O
Rotational constants A, B, C (GHz): 3.68064, 1.80844, 1.2309
Dipole moment mu (Debye): 5.9847
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0752
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 925.1347
Zero-point vibrational energy (Hartree): 0.10666
Internal energy at 0 K (Hartree): -382.58651
Internal energy at 298.15 K (Hartree): -382.579235
Enthalpy at 298.15 K (Hartree): -382.578291
Free energy at 298.15 K (Hartree): -382.61877
Heat capacity at 298.15 K (cal/mol K): 25.689
Atomization energy at 0 K (kcal/mol): -1490.385330738
Atomization energy at 298.15 K (kcal/mol): -1498.2637062331
Atomization enthalpy at 298.15 K (kcal/mol): -1505.968261735
Atomization free energy at 298.15 K (kcal/mol): -1396.986891178