Molecule SMILES: OC1=CC=NC(=N)C=C1
Rotational constants A, B, C (GHz): 3.40716, 1.33162, 0.99629
Dipole moment mu (Debye): 4.5914
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0701
HOMO-LUMO gap (Hartree): 0.1547
Electronic spatial extent r2 (Bohr^2): 1127.7928
Zero-point vibrational energy (Hartree): 0.114775
Internal energy at 0 K (Hartree): -416.830989
Internal energy at 298.15 K (Hartree): -416.823649
Enthalpy at 298.15 K (Hartree): -416.822705
Free energy at 298.15 K (Hartree): -416.863118
Heat capacity at 298.15 K (cal/mol K): 28.334
Atomization energy at 0 K (kcal/mol): -1579.074942762
Atomization energy at 298.15 K (kcal/mol): -1587.8010829161
Atomization enthalpy at 298.15 K (kcal/mol): -1596.098006914
Atomization free energy at 298.15 K (kcal/mol): -1476.106990952