Molecule SMILES: CCN1CC11CCC1=O
Rotational constants A, B, C (GHz): 3.3346, 1.02423, 0.90702
Dipole moment mu (Debye): 3.7448
Isotropic polarizability alpha (Bohr^3): 82.58
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1372.4502
Zero-point vibrational energy (Hartree): 0.16924
Internal energy at 0 K (Hartree): -403.128531
Internal energy at 298.15 K (Hartree): -403.119308
Enthalpy at 298.15 K (Hartree): -403.118364
Free energy at 298.15 K (Hartree): -403.162985
Heat capacity at 298.15 K (cal/mol K): 34.044
Atomization energy at 0 K (kcal/mol): -1913.704157156
Atomization energy at 298.15 K (kcal/mol): -1925.692089092
Atomization enthalpy at 298.15 K (kcal/mol): -1936.953993115
Atomization free energy at 298.15 K (kcal/mol): -1779.07586626