Molecule SMILES: CC1CC2(C)CN3C1C23
Rotational constants A, B, C (GHz): 2.77862, 1.59713, 1.34216
Dipole moment mu (Debye): 1.8313
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1078.6297
Zero-point vibrational energy (Hartree): 0.195727
Internal energy at 0 K (Hartree): -367.185315
Internal energy at 298.15 K (Hartree): -367.177164
Enthalpy at 298.15 K (Hartree): -367.17622
Free energy at 298.15 K (Hartree): -367.217311
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -2085.6698610611
Atomization energy at 298.15 K (kcal/mol): -2100.1082156421
Atomization enthalpy at 298.15 K (kcal/mol): -2112.556111675
Atomization free energy at 298.15 K (kcal/mol): -1936.3842149431