Molecule SMILES: CCN1CC1C(C)OC
Rotational constants A, B, C (GHz): 2.50818, 1.04795, 0.84211
Dipole moment mu (Debye): 1.946
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1513.4181
Zero-point vibrational energy (Hartree): 0.214972
Internal energy at 0 K (Hartree): -405.509508
Internal energy at 298.15 K (Hartree): -405.498523
Enthalpy at 298.15 K (Hartree): -405.497579
Free energy at 298.15 K (Hartree): -405.546138
Heat capacity at 298.15 K (cal/mol K): 39.516
Atomization energy at 0 K (kcal/mol): -2152.085413621
Atomization energy at 298.15 K (kcal/mol): -2166.521885675
Atomization enthalpy at 298.15 K (kcal/mol): -2180.155773718
Atomization free energy at 298.15 K (kcal/mol): -1992.080658765