Molecule SMILES: CNc1cnc([nH]1)C=O
Rotational constants A, B, C (GHz): 6.5787, 0.84837, 0.75579
Dipole moment mu (Debye): 7.654
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1445.3188
Zero-point vibrational energy (Hartree): 0.125181
Internal energy at 0 K (Hartree): -434.104304
Internal energy at 298.15 K (Hartree): -434.095781
Enthalpy at 298.15 K (Hartree): -434.094837
Free energy at 298.15 K (Hartree): -434.137727
Heat capacity at 298.15 K (cal/mol K): 30.655
Atomization energy at 0 K (kcal/mol): -1601.635773839
Atomization energy at 298.15 K (kcal/mol): -1610.507496081
Atomization enthalpy at 298.15 K (kcal/mol): -1619.397416084
Atomization free energy at 298.15 K (kcal/mol): -1492.48623087