Molecule SMILES: CC1CN=C(N1)C=O
Rotational constants A, B, C (GHz): 4.15023, 1.50686, 1.23327
Dipole moment mu (Debye): 2.731
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1646
Electronic spatial extent r2 (Bohr^2): 985.11
Zero-point vibrational energy (Hartree): 0.131321
Internal energy at 0 K (Hartree): -379.949094
Internal energy at 298.15 K (Hartree): -379.941507
Enthalpy at 298.15 K (Hartree): -379.940563
Free energy at 298.15 K (Hartree): -379.981136
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1556.692324241
Atomization energy at 298.15 K (kcal/mol): -1566.151394907
Atomization enthalpy at 298.15 K (kcal/mol): -1575.041942419
Atomization free energy at 298.15 K (kcal/mol): -1449.425935781