Molecule SMILES: c1cnc([nH]1)CCC=O
Rotational constants A, B, C (GHz): 6.47711, 0.69888, 0.65293
Dipole moment mu (Debye): 4.3753
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1639.9987
Zero-point vibrational energy (Hartree): 0.136582
Internal energy at 0 K (Hartree): -418.058187
Internal energy at 298.15 K (Hartree): -418.049596
Enthalpy at 298.15 K (Hartree): -418.048652
Free energy at 298.15 K (Hartree): -418.093444
Heat capacity at 298.15 K (cal/mol K): 30.173
Atomization energy at 0 K (kcal/mol): -1721.30111263
Atomization energy at 298.15 K (kcal/mol): -1731.0193445131
Atomization enthalpy at 298.15 K (kcal/mol): -1740.502260521
Atomization free energy at 298.15 K (kcal/mol): -1606.9250472001