Molecule SMILES: OC1C=C(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.71671, 1.07651, 0.86674
Dipole moment mu (Debye): 2.5043
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1235.9295
Zero-point vibrational energy (Hartree): 0.100286
Internal energy at 0 K (Hartree): -436.722662
Internal energy at 298.15 K (Hartree): -436.714606
Enthalpy at 298.15 K (Hartree): -436.713661
Free energy at 298.15 K (Hartree): -436.755708
Heat capacity at 298.15 K (cal/mol K): 29.25
Atomization energy at 0 K (kcal/mol): -1523.3697138141
Atomization energy at 298.15 K (kcal/mol): -1530.75800478
Atomization enthalpy at 298.15 K (kcal/mol): -1538.461305264
Atomization free energy at 298.15 K (kcal/mol): -1427.7147518901