Molecule SMILES: CN=c1c(=O)[nH]cc[nH]1
Rotational constants A, B, C (GHz): 2.63782, 1.58443, 0.99607
Dipole moment mu (Debye): 5.7777
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.1974
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.176
Electronic spatial extent r2 (Bohr^2): 1141.2602
Zero-point vibrational energy (Hartree): 0.125732
Internal energy at 0 K (Hartree): -434.111663
Internal energy at 298.15 K (Hartree): -434.103455
Enthalpy at 298.15 K (Hartree): -434.102511
Free energy at 298.15 K (Hartree): -434.144436
Heat capacity at 298.15 K (cal/mol K): 30.778
Atomization energy at 0 K (kcal/mol): -1606.25361257
Atomization energy at 298.15 K (kcal/mol): -1615.323000147
Atomization enthalpy at 298.15 K (kcal/mol): -1624.21292015
Atomization free energy at 298.15 K (kcal/mol): -1496.696188751