Molecule SMILES: ON=C1CC(C=O)C=C1
Rotational constants A, B, C (GHz): 4.92946, 0.85677, 0.78868
Dipole moment mu (Debye): 1.8872
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1394.3954
Zero-point vibrational energy (Hartree): 0.12337
Internal energy at 0 K (Hartree): -437.867038
Internal energy at 298.15 K (Hartree): -437.858576
Enthalpy at 298.15 K (Hartree): -437.857632
Free energy at 298.15 K (Hartree): -437.901366
Heat capacity at 298.15 K (cal/mol K): 30.603
Atomization energy at 0 K (kcal/mol): -1613.624333284
Atomization energy at 298.15 K (kcal/mol): -1622.5349610841
Atomization enthalpy at 298.15 K (kcal/mol): -1631.424881087
Atomization free energy at 298.15 K (kcal/mol): -1505.402876126