Molecule SMILES: CCN1CC1C(C)CO
Rotational constants A, B, C (GHz): 3.19591, 0.79025, 0.73063
Dipole moment mu (Debye): 1.5863
Isotropic polarizability alpha (Bohr^3): 86.96
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1690.4197
Zero-point vibrational energy (Hartree): 0.215238
Internal energy at 0 K (Hartree): -405.516073
Internal energy at 298.15 K (Hartree): -405.50503
Enthalpy at 298.15 K (Hartree): -405.504086
Free energy at 298.15 K (Hartree): -405.55259
Heat capacity at 298.15 K (cal/mol K): 39.993
Atomization energy at 0 K (kcal/mol): -2156.205010206
Atomization energy at 298.15 K (kcal/mol): -2170.605086738
Atomization enthalpy at 298.15 K (kcal/mol): -2184.238974781
Atomization free energy at 298.15 K (kcal/mol): -1996.129346833