Molecule SMILES: CC1CC23CC4N2CC134
Rotational constants A, B, C (GHz): 3.0475, 1.67668, 1.50423
Dipole moment mu (Debye): 2.1371
Isotropic polarizability alpha (Bohr^3): 83.5
HOMO energy (Hartree): -0.1998
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 982.4607
Zero-point vibrational energy (Hartree): 0.171055
Internal energy at 0 K (Hartree): -365.840486
Internal energy at 298.15 K (Hartree): -365.833064
Enthalpy at 298.15 K (Hartree): -365.832119
Free energy at 298.15 K (Hartree): -365.871723
Heat capacity at 298.15 K (cal/mol K): 30.87
Atomization energy at 0 K (kcal/mol): -1869.6291800141
Atomization energy at 298.15 K (kcal/mol): -1882.7478831681
Atomization enthalpy at 298.15 K (kcal/mol): -1894.009159682
Atomization free energy at 298.15 K (kcal/mol): -1733.2382163371