Molecule SMILES: CC1=CON=NC1=O
Rotational constants A, B, C (GHz): 3.29098, 1.026, 0.80772
Dipole moment mu (Debye): 3.7579
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1312.8685
Zero-point vibrational energy (Hartree): 0.076914
Internal energy at 0 K (Hartree): -414.720727
Internal energy at 298.15 K (Hartree): -414.709837
Enthalpy at 298.15 K (Hartree): -414.708893
Free energy at 298.15 K (Hartree): -414.763346
Heat capacity at 298.15 K (cal/mol K): 30.588
Atomization energy at 0 K (kcal/mol): -1277.399363503
Atomization energy at 298.15 K (kcal/mol): -1281.230933457
Atomization enthalpy at 298.15 K (kcal/mol): -1287.749496949
Atomization free energy at 298.15 K (kcal/mol): -1203.2560376081