Molecule SMILES: CC12CC(C1O)N1CC21
Rotational constants A, B, C (GHz): 2.55383, 1.75848, 1.45108
Dipole moment mu (Debye): 1.3325
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 996.235
Zero-point vibrational energy (Hartree): 0.172022
Internal energy at 0 K (Hartree): -403.086018
Internal energy at 298.15 K (Hartree): -403.078196
Enthalpy at 298.15 K (Hartree): -403.077252
Free energy at 298.15 K (Hartree): -403.117568
Heat capacity at 298.15 K (cal/mol K): 32.258
Atomization energy at 0 K (kcal/mol): -1887.0268670391
Atomization energy at 298.15 K (kcal/mol): -1899.8939390841
Atomization enthalpy at 298.15 K (kcal/mol): -1911.155843107
Atomization free energy at 298.15 K (kcal/mol): -1750.5762900071