Molecule SMILES: NC(=O)N1C=COC1=N
Rotational constants A, B, C (GHz): 2.97629, 1.63418, 1.05494
Dipole moment mu (Debye): 1.8596
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1037.5121
Zero-point vibrational energy (Hartree): 0.10236
Internal energy at 0 K (Hartree): -470.073249
Internal energy at 298.15 K (Hartree): -470.065709
Enthalpy at 298.15 K (Hartree): -470.064765
Free energy at 298.15 K (Hartree): -470.105446
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1445.815248995
Atomization energy at 298.15 K (kcal/mol): -1453.526079587
Atomization enthalpy at 298.15 K (kcal/mol): -1461.23000758
Atomization free energy at 298.15 K (kcal/mol): -1349.011318092