Molecule SMILES: N=C1C=C(NC=N1)C=O
Rotational constants A, B, C (GHz): 4.04726, 1.18542, 0.91687
Dipole moment mu (Debye): 2.6822
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1382
Electronic spatial extent r2 (Bohr^2): 1172.3647
Zero-point vibrational energy (Hartree): 0.103352
Internal energy at 0 K (Hartree): -432.918125
Internal energy at 298.15 K (Hartree): -432.910836
Enthalpy at 298.15 K (Hartree): -432.909892
Free energy at 298.15 K (Hartree): -432.950212
Heat capacity at 298.15 K (cal/mol K): 27.099
Atomization energy at 0 K (kcal/mol): -1485.149395642
Atomization energy at 298.15 K (kcal/mol): -1493.018358502
Atomization enthalpy at 298.15 K (kcal/mol): -1500.722286495
Atomization free energy at 298.15 K (kcal/mol): -1388.532462421