Molecule SMILES: CCN1CC1CC(C)O
Rotational constants A, B, C (GHz): 2.74005, 0.91457, 0.77893
Dipole moment mu (Debye): 1.5924
Isotropic polarizability alpha (Bohr^3): 86.93
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1604.5842
Zero-point vibrational energy (Hartree): 0.215458
Internal energy at 0 K (Hartree): -405.522447
Internal energy at 298.15 K (Hartree): -405.511688
Enthalpy at 298.15 K (Hartree): -405.510743
Free energy at 298.15 K (Hartree): -405.558523
Heat capacity at 298.15 K (cal/mol K): 39.772
Atomization energy at 0 K (kcal/mol): -2160.204752572
Atomization energy at 298.15 K (kcal/mol): -2174.7830416601
Atomization enthalpy at 298.15 K (kcal/mol): -2188.416302194
Atomization free energy at 298.15 K (kcal/mol): -1999.85235773