Molecule SMILES: c1cncnc1C=O
Rotational constants A, B, C (GHz): 5.68896, 1.61653, 1.25883
Dipole moment mu (Debye): 1.0809
Isotropic polarizability alpha (Bohr^3): 63.31
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1709
Electronic spatial extent r2 (Bohr^2): 870.9974
Zero-point vibrational energy (Hartree): 0.086073
Internal energy at 0 K (Hartree): -377.581341
Internal energy at 298.15 K (Hartree): -377.57523
Enthalpy at 298.15 K (Hartree): -377.574285
Free energy at 298.15 K (Hartree): -377.611854
Heat capacity at 298.15 K (cal/mol K): 21.978
Atomization energy at 0 K (kcal/mol): -1326.609246792
Atomization energy at 298.15 K (kcal/mol): -1333.440309766
Atomization enthalpy at 298.15 K (kcal/mol): -1339.958245749
Atomization free energy at 298.15 K (kcal/mol): -1245.125320615