Molecule SMILES: CC1C2CC11CN(C)C21
Rotational constants A, B, C (GHz): 3.3856, 1.2678, 1.17773
Dipole moment mu (Debye): 0.6588
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1190.0443
Zero-point vibrational energy (Hartree): 0.194197
Internal energy at 0 K (Hartree): -367.076302
Internal energy at 298.15 K (Hartree): -367.067995
Enthalpy at 298.15 K (Hartree): -367.06705
Free energy at 298.15 K (Hartree): -367.10855
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -2017.2632224441
Atomization energy at 298.15 K (kcal/mol): -2031.6036856211
Atomization enthalpy at 298.15 K (kcal/mol): -2044.050954145
Atomization free energy at 298.15 K (kcal/mol): -1868.1357085941