Molecule SMILES: CC1N2CC2(C)C11CO1
Rotational constants A, B, C (GHz): 2.03951, 1.81205, 1.31221
Dipole moment mu (Debye): 0.9675
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1085.5637
Zero-point vibrational energy (Hartree): 0.169427
Internal energy at 0 K (Hartree): -403.091138
Internal energy at 298.15 K (Hartree): -403.082321
Enthalpy at 298.15 K (Hartree): -403.081377
Free energy at 298.15 K (Hartree): -403.124127
Heat capacity at 298.15 K (cal/mol K): 33.935
Atomization energy at 0 K (kcal/mol): -1890.239713119
Atomization energy at 298.15 K (kcal/mol): -1902.482413709
Atomization enthalpy at 298.15 K (kcal/mol): -1913.744317732
Atomization free energy at 298.15 K (kcal/mol): -1754.692121538