Molecule SMILES: N=COC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.45913, 1.16036, 0.9151
Dipole moment mu (Debye): 4.2081
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1238.9838
Zero-point vibrational energy (Hartree): 0.123512
Internal energy at 0 K (Hartree): -437.902245
Internal energy at 298.15 K (Hartree): -437.893933
Enthalpy at 298.15 K (Hartree): -437.892989
Free energy at 298.15 K (Hartree): -437.936255
Heat capacity at 298.15 K (cal/mol K): 29.834
Atomization energy at 0 K (kcal/mol): -1635.717042647
Atomization energy at 298.15 K (kcal/mol): -1644.721796797
Atomization enthalpy at 298.15 K (kcal/mol): -1653.6117168
Atomization free energy at 298.15 K (kcal/mol): -1527.2960376271