Molecule SMILES: O=CC1N=COC1C#N
Rotational constants A, B, C (GHz): 2.33144, 1.80825, 1.13417
Dipole moment mu (Debye): 4.3744
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1002.1124
Zero-point vibrational energy (Hartree): 0.088731
Internal energy at 0 K (Hartree): -452.759917
Internal energy at 298.15 K (Hartree): -452.752058
Enthalpy at 298.15 K (Hartree): -452.751114
Free energy at 298.15 K (Hartree): -452.793482
Heat capacity at 298.15 K (cal/mol K): 26.973
Atomization energy at 0 K (kcal/mol): -1398.143390265
Atomization energy at 298.15 K (kcal/mol): -1404.766120251
Atomization enthalpy at 298.15 K (kcal/mol): -1411.877052239
Atomization free energy at 298.15 K (kcal/mol): -1309.191479479