Molecule SMILES: CN1CC1CC1(C)CC1
Rotational constants A, B, C (GHz): 3.18961, 0.9765, 0.85651
Dipole moment mu (Debye): 1.1476
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1473.8434
Zero-point vibrational energy (Hartree): 0.216367
Internal energy at 0 K (Hartree): -368.370031
Internal energy at 298.15 K (Hartree): -368.36009
Enthalpy at 298.15 K (Hartree): -368.359146
Free energy at 298.15 K (Hartree): -368.404844
Heat capacity at 298.15 K (cal/mol K): 38.102
Atomization energy at 0 K (kcal/mol): -2201.238193591
Atomization energy at 298.15 K (kcal/mol): -2216.3304125501
Atomization enthalpy at 298.15 K (kcal/mol): -2229.964300593
Atomization free energy at 298.15 K (kcal/mol): -2040.349278554