Molecule SMILES: C1CCN=C(NC1)C=O
Rotational constants A, B, C (GHz): 3.19233, 1.16573, 0.89405
Dipole moment mu (Debye): 4.8704
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1293.4496
Zero-point vibrational energy (Hartree): 0.160708
Internal energy at 0 K (Hartree): -419.221012
Internal energy at 298.15 K (Hartree): -419.212434
Enthalpy at 298.15 K (Hartree): -419.211489
Free energy at 298.15 K (Hartree): -419.254783
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1823.132645641
Atomization energy at 298.15 K (kcal/mol): -1834.636140629
Atomization enthalpy at 298.15 K (kcal/mol): -1845.304421138
Atomization free energy at 298.15 K (kcal/mol): -1694.453140065