Molecule SMILES: CNc1cnc[nH]c1=O
Rotational constants A, B, C (GHz): 2.73753, 1.52482, 0.9863
Dipole moment mu (Debye): 0.395
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1147.7333
Zero-point vibrational energy (Hartree): 0.126918
Internal energy at 0 K (Hartree): -434.13653
Internal energy at 298.15 K (Hartree): -434.128451
Enthalpy at 298.15 K (Hartree): -434.127507
Free energy at 298.15 K (Hartree): -434.169423
Heat capacity at 298.15 K (cal/mol K): 29.829
Atomization energy at 0 K (kcal/mol): -1621.857878873
Atomization energy at 298.15 K (kcal/mol): -1631.008215111
Atomization enthalpy at 298.15 K (kcal/mol): -1639.898135114
Atomization free energy at 298.15 K (kcal/mol): -1512.375756134