Molecule SMILES: CC1=CC=C(N)C(=N)O1
Rotational constants A, B, C (GHz): 3.19456, 1.39372, 0.97706
Dipole moment mu (Debye): 2.2473
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1583
Electronic spatial extent r2 (Bohr^2): 1182.1393
Zero-point vibrational energy (Hartree): 0.137013
Internal energy at 0 K (Hartree): -418.057239
Internal energy at 298.15 K (Hartree): -418.048944
Enthalpy at 298.15 K (Hartree): -418.048
Free energy at 298.15 K (Hartree): -418.089738
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1720.706234098
Atomization energy at 298.15 K (kcal/mol): -1730.6102086451
Atomization enthalpy at 298.15 K (kcal/mol): -1740.093124653
Atomization free energy at 298.15 K (kcal/mol): -1604.5994988461