Molecule SMILES: CN1CC1(C)C1CCC1
Rotational constants A, B, C (GHz): 3.32989, 0.98207, 0.96197
Dipole moment mu (Debye): 1.081
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1414.2141
Zero-point vibrational energy (Hartree): 0.216866
Internal energy at 0 K (Hartree): -368.3743
Internal energy at 298.15 K (Hartree): -368.36448
Enthalpy at 298.15 K (Hartree): -368.363536
Free energy at 298.15 K (Hartree): -368.409055
Heat capacity at 298.15 K (cal/mol K): 37.384
Atomization energy at 0 K (kcal/mol): -2203.917029512
Atomization energy at 298.15 K (kcal/mol): -2219.0851770601
Atomization enthalpy at 298.15 K (kcal/mol): -2232.719065103
Atomization free energy at 298.15 K (kcal/mol): -2042.991718953