Molecule SMILES: N=C1N=CC=CNC1=O
Rotational constants A, B, C (GHz): 2.50754, 1.85533, 1.21246
Dipole moment mu (Debye): 5.5979
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0671
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 982.3186
Zero-point vibrational energy (Hartree): 0.103491
Internal energy at 0 K (Hartree): -432.904768
Internal energy at 298.15 K (Hartree): -432.897531
Enthalpy at 298.15 K (Hartree): -432.896587
Free energy at 298.15 K (Hartree): -432.936789
Heat capacity at 298.15 K (cal/mol K): 27.112
Atomization energy at 0 K (kcal/mol): -1476.767757929
Atomization energy at 298.15 K (kcal/mol): -1484.669351257
Atomization enthalpy at 298.15 K (kcal/mol): -1492.37327925
Atomization free energy at 298.15 K (kcal/mol): -1380.109409114