Molecule SMILES: CN1CC1CCC=O
Rotational constants A, B, C (GHz): 4.68134, 0.93396, 0.84057
Dipole moment mu (Debye): 2.2843
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1361.7382
Zero-point vibrational energy (Hartree): 0.163448
Internal energy at 0 K (Hartree): -365.036974
Internal energy at 298.15 K (Hartree): -365.027947
Enthalpy at 298.15 K (Hartree): -365.027003
Free energy at 298.15 K (Hartree): -365.071655
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1760.099366591
Atomization energy at 298.15 K (kcal/mol): -1771.321110038
Atomization enthalpy at 298.15 K (kcal/mol): -1781.990645565
Atomization free energy at 298.15 K (kcal/mol): -1634.740638643