Molecule SMILES: CC1(C)N2CC1(CO)C2
Rotational constants A, B, C (GHz): 2.53245, 1.2751, 1.21039
Dipole moment mu (Debye): 2.9161
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1196.7583
Zero-point vibrational energy (Hartree): 0.193078
Internal energy at 0 K (Hartree): -404.260755
Internal energy at 298.15 K (Hartree): -404.25102
Enthalpy at 298.15 K (Hartree): -404.250076
Free energy at 298.15 K (Hartree): -404.295328
Heat capacity at 298.15 K (cal/mol K): 36.672
Atomization energy at 0 K (kcal/mol): -1996.3332872581
Atomization energy at 298.15 K (kcal/mol): -2009.777040074
Atomization enthalpy at 298.15 K (kcal/mol): -2022.224936107
Atomization free energy at 298.15 K (kcal/mol): -1848.408708161