Molecule SMILES: OC1=NC=CC=CC1=N
Rotational constants A, B, C (GHz): 2.67774, 1.73515, 1.05289
Dipole moment mu (Debye): 2.5525
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.066
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1064.3715
Zero-point vibrational energy (Hartree): 0.115733
Internal energy at 0 K (Hartree): -416.840842
Internal energy at 298.15 K (Hartree): -416.833671
Enthalpy at 298.15 K (Hartree): -416.832727
Free energy at 298.15 K (Hartree): -416.873083
Heat capacity at 298.15 K (cal/mol K): 27.714
Atomization energy at 0 K (kcal/mol): -1585.257788939
Atomization energy at 298.15 K (kcal/mol): -1594.089978114
Atomization enthalpy at 298.15 K (kcal/mol): -1602.386902112
Atomization free energy at 298.15 K (kcal/mol): -1482.360118137