Molecule SMILES: CN1CCC=CCC1=O
Rotational constants A, B, C (GHz): 2.44954, 1.59373, 1.05129
Dipole moment mu (Debye): 3.5659
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1167.6836
Zero-point vibrational energy (Hartree): 0.172524
Internal energy at 0 K (Hartree): -403.183672
Internal energy at 298.15 K (Hartree): -403.174928
Enthalpy at 298.15 K (Hartree): -403.173984
Free energy at 298.15 K (Hartree): -403.217416
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1948.305630925
Atomization energy at 298.15 K (kcal/mol): -1960.5941396721
Atomization enthalpy at 298.15 K (kcal/mol): -1971.856043695
Atomization free energy at 298.15 K (kcal/mol): -1813.2318086391