Molecule SMILES: CN=c1c(=O)[nH]nn[nH]1
Rotational constants A, B, C (GHz): 2.67781, 1.59982, 1.00786
Dipole moment mu (Debye): 2.7029
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1989
Electronic spatial extent r2 (Bohr^2): 1097.5901
Zero-point vibrational energy (Hartree): 0.101488
Internal energy at 0 K (Hartree): -466.154395
Internal energy at 298.15 K (Hartree): -466.146392
Enthalpy at 298.15 K (Hartree): -466.145448
Free energy at 298.15 K (Hartree): -466.187347
Heat capacity at 298.15 K (cal/mol K): 28.723
Atomization energy at 0 K (kcal/mol): -1335.85998447
Atomization energy at 298.15 K (kcal/mol): -1343.279650886
Atomization enthalpy at 298.15 K (kcal/mol): -1350.983578879
Atomization free energy at 298.15 K (kcal/mol): -1239.169632696