Molecule SMILES: CC12C3CC1(C)CCN23
Rotational constants A, B, C (GHz): 2.08526, 1.96973, 1.57829
Dipole moment mu (Debye): 1.425
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1022.9378
Zero-point vibrational energy (Hartree): 0.19523
Internal energy at 0 K (Hartree): -367.196047
Internal energy at 298.15 K (Hartree): -367.187731
Enthalpy at 298.15 K (Hartree): -367.186787
Free energy at 298.15 K (Hartree): -367.228106
Heat capacity at 298.15 K (cal/mol K): 33.684
Atomization energy at 0 K (kcal/mol): -2092.4042876491
Atomization energy at 298.15 K (kcal/mol): -2106.7391032451
Atomization enthalpy at 298.15 K (kcal/mol): -2119.186999278
Atomization free energy at 298.15 K (kcal/mol): -1943.1581745981