Molecule SMILES: CCN1CC2(CC12)OC
Rotational constants A, B, C (GHz): 4.27241, 0.91354, 0.83993
Dipole moment mu (Debye): 1.6376
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1479.1618
Zero-point vibrational energy (Hartree): 0.192466
Internal energy at 0 K (Hartree): -404.287463
Internal energy at 298.15 K (Hartree): -404.27775
Enthalpy at 298.15 K (Hartree): -404.276806
Free energy at 298.15 K (Hartree): -404.322186
Heat capacity at 298.15 K (cal/mol K): 35.993
Atomization energy at 0 K (kcal/mol): -2013.09279763
Atomization energy at 298.15 K (kcal/mol): -2026.5503556441
Atomization enthalpy at 298.15 K (kcal/mol): -2038.998251677
Atomization free energy at 298.15 K (kcal/mol): -1865.262344883