Molecule SMILES: O=CC1CC(=O)C=C1
Rotational constants A, B, C (GHz): 5.03976, 1.37319, 1.20282
Dipole moment mu (Debye): 2.6835
Isotropic polarizability alpha (Bohr^3): 64.65
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 960.4716
Zero-point vibrational energy (Hartree): 0.106588
Internal energy at 0 K (Hartree): -382.581994
Internal energy at 298.15 K (Hartree): -382.574811
Enthalpy at 298.15 K (Hartree): -382.573867
Free energy at 298.15 K (Hartree): -382.614383
Heat capacity at 298.15 K (cal/mol K): 25.508
Atomization energy at 0 K (kcal/mol): -1487.5515000941
Atomization energy at 298.15 K (kcal/mol): -1495.4876064171
Atomization enthalpy at 298.15 K (kcal/mol): -1503.192161919
Atomization free energy at 298.15 K (kcal/mol): -1394.234009195