Molecule SMILES: CN1CC1C12CC1OC2
Rotational constants A, B, C (GHz): 3.49637, 1.14216, 1.07131
Dipole moment mu (Debye): 1.401
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1206.1999
Zero-point vibrational energy (Hartree): 0.170649
Internal energy at 0 K (Hartree): -403.061975
Internal energy at 298.15 K (Hartree): -403.053543
Enthalpy at 298.15 K (Hartree): -403.052598
Free energy at 298.15 K (Hartree): -403.095298
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1871.9396681521
Atomization energy at 298.15 K (kcal/mol): -1884.4239597071
Atomization enthalpy at 298.15 K (kcal/mol): -1895.685236221
Atomization free energy at 298.15 K (kcal/mol): -1736.6016645771