Molecule SMILES: OC1CCN2CC1(O)C2
Rotational constants A, B, C (GHz): 2.27543, 1.92466, 1.35742
Dipole moment mu (Debye): 1.3225
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1005.7104
Zero-point vibrational energy (Hartree): 0.172931
Internal energy at 0 K (Hartree): -440.255606
Internal energy at 298.15 K (Hartree): -440.247671
Enthalpy at 298.15 K (Hartree): -440.246727
Free energy at 298.15 K (Hartree): -440.287571
Heat capacity at 298.15 K (cal/mol K): 32.451
Atomization energy at 0 K (kcal/mol): -1856.769010568
Atomization energy at 298.15 K (kcal/mol): -1869.5645465871
Atomization enthalpy at 298.15 K (kcal/mol): -1880.82645061
Atomization free energy at 298.15 K (kcal/mol): -1720.322826099