Molecule SMILES: CCN1CCC1C=O
Rotational constants A, B, C (GHz): 3.4212, 1.31783, 1.02425
Dipole moment mu (Debye): 2.8744
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1172.3435
Zero-point vibrational energy (Hartree): 0.164177
Internal energy at 0 K (Hartree): -365.049089
Internal energy at 298.15 K (Hartree): -365.040373
Enthalpy at 298.15 K (Hartree): -365.039429
Free energy at 298.15 K (Hartree): -365.082965
Heat capacity at 298.15 K (cal/mol K): 30.97
Atomization energy at 0 K (kcal/mol): -1767.701638126
Atomization energy at 298.15 K (kcal/mol): -1779.118536872
Atomization enthalpy at 298.15 K (kcal/mol): -1789.788072399
Atomization free energy at 298.15 K (kcal/mol): -1641.837765433