Molecule SMILES: Cn1ncc(n1)C=O
Rotational constants A, B, C (GHz): 5.49261, 1.44737, 1.15388
Dipole moment mu (Debye): 3.321
Isotropic polarizability alpha (Bohr^3): 64.0
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0584
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 968.2159
Zero-point vibrational energy (Hartree): 0.096435
Internal energy at 0 K (Hartree): -394.794413
Internal energy at 298.15 K (Hartree): -394.787183
Enthalpy at 298.15 K (Hartree): -394.786239
Free energy at 298.15 K (Hartree): -394.82753
Heat capacity at 298.15 K (cal/mol K): 24.288
Atomization energy at 0 K (kcal/mol): -1311.367053182
Atomization energy at 298.15 K (kcal/mol): -1318.3838588201
Atomization enthalpy at 298.15 K (kcal/mol): -1325.495418317
Atomization free energy at 298.15 K (kcal/mol): -1224.523572636