Molecule SMILES: ON=C1CC2C(C=O)C12
Rotational constants A, B, C (GHz): 3.10998, 1.06083, 0.93667
Dipole moment mu (Debye): 3.0269
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1253.1527
Zero-point vibrational energy (Hartree): 0.122821
Internal energy at 0 K (Hartree): -437.816351
Internal energy at 298.15 K (Hartree): -437.808109
Enthalpy at 298.15 K (Hartree): -437.807164
Free energy at 298.15 K (Hartree): -437.849627
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1581.817784601
Atomization energy at 298.15 K (kcal/mol): -1590.8664643811
Atomization enthalpy at 298.15 K (kcal/mol): -1599.755756875
Atomization free energy at 298.15 K (kcal/mol): -1472.936187975