Molecule SMILES: CC1N2C3CC3(C)C12C
Rotational constants A, B, C (GHz): 2.06888, 1.6849, 1.48736
Dipole moment mu (Debye): 1.8144
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1091.0439
Zero-point vibrational energy (Hartree): 0.192944
Internal energy at 0 K (Hartree): -367.164423
Internal energy at 298.15 K (Hartree): -367.155148
Enthalpy at 298.15 K (Hartree): -367.154204
Free energy at 298.15 K (Hartree): -367.197527
Heat capacity at 298.15 K (cal/mol K): 36.15
Atomization energy at 0 K (kcal/mol): -2072.559943033
Atomization energy at 298.15 K (kcal/mol): -2086.2929774981
Atomization enthalpy at 298.15 K (kcal/mol): -2098.740873531
Atomization free energy at 298.15 K (kcal/mol): -1923.969576887