Molecule SMILES: CC1(C)N2CC2C11CC1
Rotational constants A, B, C (GHz): 2.10574, 1.78769, 1.42293
Dipole moment mu (Debye): 1.4448
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1075.1869
Zero-point vibrational energy (Hartree): 0.193254
Internal energy at 0 K (Hartree): -367.159199
Internal energy at 298.15 K (Hartree): -367.150328
Enthalpy at 298.15 K (Hartree): -367.149384
Free energy at 298.15 K (Hartree): -367.191824
Heat capacity at 298.15 K (cal/mol K): 35.652
Atomization energy at 0 K (kcal/mol): -2069.281836017
Atomization energy at 298.15 K (kcal/mol): -2083.2683841181
Atomization enthalpy at 298.15 K (kcal/mol): -2095.716280151
Atomization free energy at 298.15 K (kcal/mol): -1920.39089306