Molecule SMILES: CN=c1[nH]c(=O)cn[nH]1
Rotational constants A, B, C (GHz): 3.80345, 1.21108, 0.92395
Dipole moment mu (Debye): 3.176
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1757
Electronic spatial extent r2 (Bohr^2): 1200.5288
Zero-point vibrational energy (Hartree): 0.114273
Internal energy at 0 K (Hartree): -450.156577
Internal energy at 298.15 K (Hartree): -450.148486
Enthalpy at 298.15 K (Hartree): -450.147541
Free energy at 298.15 K (Hartree): -450.18956
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1485.833380452
Atomization energy at 298.15 K (kcal/mol): -1494.087006329
Atomization enthalpy at 298.15 K (kcal/mol): -1502.383302818
Atomization free energy at 298.15 K (kcal/mol): -1382.78510749