Molecule SMILES: CCN1CC1C1(C)CC1
Rotational constants A, B, C (GHz): 2.89695, 1.00994, 0.96334
Dipole moment mu (Debye): 1.2385
Isotropic polarizability alpha (Bohr^3): 90.24
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1422.7334
Zero-point vibrational energy (Hartree): 0.216281
Internal energy at 0 K (Hartree): -368.370279
Internal energy at 298.15 K (Hartree): -368.360235
Enthalpy at 298.15 K (Hartree): -368.35929
Free energy at 298.15 K (Hartree): -368.405346
Heat capacity at 298.15 K (cal/mol K): 38.256
Atomization energy at 0 K (kcal/mol): -2201.393815823
Atomization energy at 298.15 K (kcal/mol): -2216.421401355
Atomization enthalpy at 298.15 K (kcal/mol): -2230.054661889
Atomization free energy at 298.15 K (kcal/mol): -2040.664288072