Molecule SMILES: CN1CC1C1(C)CC1
Rotational constants A, B, C (GHz): 3.28666, 1.53774, 1.46664
Dipole moment mu (Debye): 1.3034
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1008.6147
Zero-point vibrational energy (Hartree): 0.187985
Internal energy at 0 K (Hartree): -329.078862
Internal energy at 298.15 K (Hartree): -329.07016
Enthalpy at 298.15 K (Hartree): -329.069216
Free energy at 298.15 K (Hartree): -329.111731
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1922.717696432
Atomization energy at 298.15 K (kcal/mol): -1935.921113301
Atomization enthalpy at 298.15 K (kcal/mol): -1947.776640838
Atomization free energy at 298.15 K (kcal/mol): -1783.106984076