Molecule SMILES: Cn1ncc(n1)CC=O
Rotational constants A, B, C (GHz): 4.85929, 0.85576, 0.79328
Dipole moment mu (Debye): 2.9599
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1423.6981
Zero-point vibrational energy (Hartree): 0.124133
Internal energy at 0 K (Hartree): -434.083975
Internal energy at 298.15 K (Hartree): -434.075096
Enthalpy at 298.15 K (Hartree): -434.074152
Free energy at 298.15 K (Hartree): -434.121949
Heat capacity at 298.15 K (cal/mol K): 29.514
Atomization energy at 0 K (kcal/mol): -1588.879143378
Atomization energy at 298.15 K (kcal/mol): -1597.527472416
Atomization enthalpy at 298.15 K (kcal/mol): -1606.417392419
Atomization free energy at 298.15 K (kcal/mol): -1482.585393868