Molecule SMILES: CN=c1c(=O)[nH]cn[nH]1
Rotational constants A, B, C (GHz): 2.63928, 1.61148, 1.0069
Dipole moment mu (Debye): 3.7021
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.1844
Electronic spatial extent r2 (Bohr^2): 1114.6837
Zero-point vibrational energy (Hartree): 0.114236
Internal energy at 0 K (Hartree): -450.147933
Internal energy at 298.15 K (Hartree): -450.139909
Enthalpy at 298.15 K (Hartree): -450.138965
Free energy at 298.15 K (Hartree): -450.180717
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1480.409192656
Atomization energy at 298.15 K (kcal/mol): -1488.704861636
Atomization enthalpy at 298.15 K (kcal/mol): -1497.001785634
Atomization free energy at 298.15 K (kcal/mol): -1377.236045403