Molecule SMILES: NC1=CC(=N)N(C1)C=O
Rotational constants A, B, C (GHz): 3.52551, 1.204, 0.9031
Dipole moment mu (Debye): 8.1853
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1220.5313
Zero-point vibrational energy (Hartree): 0.125541
Internal energy at 0 K (Hartree): -434.109651
Internal energy at 298.15 K (Hartree): -434.10133
Enthalpy at 298.15 K (Hartree): -434.100385
Free energy at 298.15 K (Hartree): -434.142693
Heat capacity at 298.15 K (cal/mol K): 30.974
Atomization energy at 0 K (kcal/mol): -1604.991064462
Atomization energy at 298.15 K (kcal/mol): -1613.989543522
Atomization enthalpy at 298.15 K (kcal/mol): -1622.878836016
Atomization free energy at 298.15 K (kcal/mol): -1495.602440564