Molecule SMILES: CN1C=CC(=O)C1=N
Rotational constants A, B, C (GHz): 3.6796, 2.09118, 1.345
Dipole moment mu (Debye): 4.4056
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0796
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 862.0707
Zero-point vibrational energy (Hartree): 0.108099
Internal energy at 0 K (Hartree): -378.760395
Internal energy at 298.15 K (Hartree): -378.752961
Enthalpy at 298.15 K (Hartree): -378.752017
Free energy at 298.15 K (Hartree): -378.792894
Heat capacity at 298.15 K (cal/mol K): 26.214
Atomization energy at 0 K (kcal/mol): -1438.624623364
Atomization energy at 298.15 K (kcal/mol): -1446.4025974191
Atomization enthalpy at 298.15 K (kcal/mol): -1454.107152921
Atomization free energy at 298.15 K (kcal/mol): -1345.015968289