Molecule SMILES: CCN1CC1C(C)O
Rotational constants A, B, C (GHz): 4.07649, 1.17652, 1.07391
Dipole moment mu (Debye): 1.602
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1215.0337
Zero-point vibrational energy (Hartree): 0.187196
Internal energy at 0 K (Hartree): -366.231761
Internal energy at 298.15 K (Hartree): -366.2223
Enthalpy at 298.15 K (Hartree): -366.221356
Free energy at 298.15 K (Hartree): -366.26588
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -1881.98734226
Atomization energy at 298.15 K (kcal/mol): -1894.7138522891
Atomization enthalpy at 298.15 K (kcal/mol): -1906.569379826
Atomization free energy at 298.15 K (kcal/mol): -1742.904992482