Molecule SMILES: CC1=CN=CC(=N)O1
Rotational constants A, B, C (GHz): 3.66874, 2.05727, 1.32898
Dipole moment mu (Debye): 1.9357
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1589
Electronic spatial extent r2 (Bohr^2): 879.3165
Zero-point vibrational energy (Hartree): 0.108043
Internal energy at 0 K (Hartree): -378.74764
Internal energy at 298.15 K (Hartree): -378.740728
Enthalpy at 298.15 K (Hartree): -378.739783
Free energy at 298.15 K (Hartree): -378.778839
Heat capacity at 298.15 K (cal/mol K): 25.633
Atomization energy at 0 K (kcal/mol): -1430.620746069
Atomization energy at 298.15 K (kcal/mol): -1438.726279822
Atomization enthalpy at 298.15 K (kcal/mol): -1446.430207815
Atomization free energy at 298.15 K (kcal/mol): -1336.196329294