Molecule SMILES: C1CN=C(NC=C1)C=O
Rotational constants A, B, C (GHz): 3.33398, 1.25987, 0.949
Dipole moment mu (Debye): 2.2305
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1501
Electronic spatial extent r2 (Bohr^2): 1201.9702
Zero-point vibrational energy (Hartree): 0.138091
Internal energy at 0 K (Hartree): -418.037047
Internal energy at 298.15 K (Hartree): -418.029135
Enthalpy at 298.15 K (Hartree): -418.028191
Free energy at 298.15 K (Hartree): -418.06974
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -1708.03557237
Atomization energy at 298.15 K (kcal/mol): -1718.179882864
Atomization enthalpy at 298.15 K (kcal/mol): -1727.662798872
Atomization free energy at 298.15 K (kcal/mol): -1592.0505738641