Molecule SMILES: O1C=CC=CN=CN=C1
Rotational constants A, B, C (GHz): 2.32421, 2.05347, 1.28515
Dipole moment mu (Debye): 1.7898
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 960.4595
Zero-point vibrational energy (Hartree): 0.113976
Internal energy at 0 K (Hartree): -416.8018
Internal energy at 298.15 K (Hartree): -416.794461
Enthalpy at 298.15 K (Hartree): -416.793517
Free energy at 298.15 K (Hartree): -416.8336
Heat capacity at 298.15 K (cal/mol K): 27.664
Atomization energy at 0 K (kcal/mol): -1560.7585825611
Atomization energy at 298.15 K (kcal/mol): -1569.4853502241
Atomization enthalpy at 298.15 K (kcal/mol): -1577.782274222
Atomization free energy at 298.15 K (kcal/mol): -1457.58418029