Molecule SMILES: CC1(C)CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.02295, 1.48535, 1.31404
Dipole moment mu (Debye): 1.6199
Isotropic polarizability alpha (Bohr^3): 84.64
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1087.2393
Zero-point vibrational energy (Hartree): 0.19457
Internal energy at 0 K (Hartree): -367.141993
Internal energy at 298.15 K (Hartree): -367.133685
Enthalpy at 298.15 K (Hartree): -367.13274
Free energy at 298.15 K (Hartree): -367.174105
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -2058.4849161631
Atomization energy at 298.15 K (kcal/mol): -2072.8247518311
Atomization enthalpy at 298.15 K (kcal/mol): -2085.272020355
Atomization free energy at 298.15 K (kcal/mol): -1909.2720610891