Molecule SMILES: O=CC1N=COC1C#C
Rotational constants A, B, C (GHz): 2.11807, 1.79252, 1.0732
Dipole moment mu (Debye): 2.6067
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1062.0933
Zero-point vibrational energy (Hartree): 0.09936
Internal energy at 0 K (Hartree): -436.658369
Internal energy at 298.15 K (Hartree): -436.650169
Enthalpy at 298.15 K (Hartree): -436.649225
Free energy at 298.15 K (Hartree): -436.69236
Heat capacity at 298.15 K (cal/mol K): 28.942
Atomization energy at 0 K (kcal/mol): -1483.025277677
Atomization energy at 298.15 K (kcal/mol): -1490.323207347
Atomization enthalpy at 298.15 K (kcal/mol): -1498.02713534
Atomization free energy at 298.15 K (kcal/mol): -1387.963311758