Molecule SMILES: CC1CN1C1CC1(C)C
Rotational constants A, B, C (GHz): 3.06882, 0.99249, 0.90558
Dipole moment mu (Debye): 1.1596
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1462.3554
Zero-point vibrational energy (Hartree): 0.215263
Internal energy at 0 K (Hartree): -368.378864
Internal energy at 298.15 K (Hartree): -368.368526
Enthalpy at 298.15 K (Hartree): -368.367582
Free energy at 298.15 K (Hartree): -368.413979
Heat capacity at 298.15 K (cal/mol K): 39.141
Atomization energy at 0 K (kcal/mol): -2206.780980588
Atomization energy at 298.15 K (kcal/mol): -2221.624078474
Atomization enthalpy at 298.15 K (kcal/mol): -2235.257966517
Atomization free energy at 298.15 K (kcal/mol): -2046.081573269