Molecule SMILES: c1cnc(cn1)C=O
Rotational constants A, B, C (GHz): 5.65032, 1.62069, 1.25944
Dipole moment mu (Debye): 2.7979
Isotropic polarizability alpha (Bohr^3): 65.01
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0904
HOMO-LUMO gap (Hartree): 0.1655
Electronic spatial extent r2 (Bohr^2): 873.3946
Zero-point vibrational energy (Hartree): 0.085654
Internal energy at 0 K (Hartree): -377.569821
Internal energy at 298.15 K (Hartree): -377.563655
Enthalpy at 298.15 K (Hartree): -377.56271
Free energy at 298.15 K (Hartree): -377.600466
Heat capacity at 298.15 K (cal/mol K): 22.098
Atomization energy at 0 K (kcal/mol): -1319.380343112
Atomization energy at 298.15 K (kcal/mol): -1326.176893091
Atomization enthalpy at 298.15 K (kcal/mol): -1332.694829074
Atomization free energy at 298.15 K (kcal/mol): -1237.979248123