Molecule SMILES: CCN1CC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.1114, 1.02543, 0.9696
Dipole moment mu (Debye): 1.6133
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1370.1933
Zero-point vibrational energy (Hartree): 0.192732
Internal energy at 0 K (Hartree): -404.299201
Internal energy at 298.15 K (Hartree): -404.289501
Enthalpy at 298.15 K (Hartree): -404.288557
Free energy at 298.15 K (Hartree): -404.333868
Heat capacity at 298.15 K (cal/mol K): 36.98
Atomization energy at 0 K (kcal/mol): -2020.458498272
Atomization energy at 298.15 K (kcal/mol): -2033.924213903
Atomization enthalpy at 298.15 K (kcal/mol): -2046.372109936
Atomization free energy at 298.15 K (kcal/mol): -1872.592905021