Molecule SMILES: CN=c1c(=O)[nH]nc[nH]1
Rotational constants A, B, C (GHz): 2.69588, 1.57906, 1.00209
Dipole moment mu (Debye): 5.1011
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1118.2992
Zero-point vibrational energy (Hartree): 0.114261
Internal energy at 0 K (Hartree): -450.148545
Internal energy at 298.15 K (Hartree): -450.140525
Enthalpy at 298.15 K (Hartree): -450.13958
Free energy at 298.15 K (Hartree): -450.18132
Heat capacity at 298.15 K (cal/mol K): 29.389
Atomization energy at 0 K (kcal/mol): -1480.793228164
Atomization energy at 298.15 K (kcal/mol): -1489.09140718
Atomization enthalpy at 298.15 K (kcal/mol): -1497.387703669
Atomization free energy at 298.15 K (kcal/mol): -1377.61443333