Molecule SMILES: CCN1C(C)C1CCO
Rotational constants A, B, C (GHz): 1.87646, 1.06209, 0.78933
Dipole moment mu (Debye): 0.5894
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1578.9742
Zero-point vibrational energy (Hartree): 0.215225
Internal energy at 0 K (Hartree): -405.514122
Internal energy at 298.15 K (Hartree): -405.502938
Enthalpy at 298.15 K (Hartree): -405.501993
Free energy at 298.15 K (Hartree): -405.551052
Heat capacity at 298.15 K (cal/mol K): 40.127
Atomization energy at 0 K (kcal/mol): -2154.980740147
Atomization energy at 298.15 K (kcal/mol): -2169.29233791
Atomization enthalpy at 298.15 K (kcal/mol): -2182.925598444
Atomization free energy at 298.15 K (kcal/mol): -1995.1642379911