Molecule SMILES: CC1CN1C1CC2CC12
Rotational constants A, B, C (GHz): 3.328, 1.13489, 1.11639
Dipole moment mu (Debye): 1.3116
Isotropic polarizability alpha (Bohr^3): 86.16
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1239.5292
Zero-point vibrational energy (Hartree): 0.194689
Internal energy at 0 K (Hartree): -367.148424
Internal energy at 298.15 K (Hartree): -367.139841
Enthalpy at 298.15 K (Hartree): -367.138897
Free energy at 298.15 K (Hartree): -367.181811
Heat capacity at 298.15 K (cal/mol K): 33.711
Atomization energy at 0 K (kcal/mol): -2062.520426542
Atomization energy at 298.15 K (kcal/mol): -2076.687697235
Atomization enthalpy at 298.15 K (kcal/mol): -2089.135593268
Atomization free energy at 298.15 K (kcal/mol): -1914.107645443