Molecule SMILES: CC1(C)C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 3.38028, 1.7656, 1.54635
Dipole moment mu (Debye): 1.4604
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 943.0223
Zero-point vibrational energy (Hartree): 0.171461
Internal energy at 0 K (Hartree): -365.923849
Internal energy at 298.15 K (Hartree): -365.916478
Enthalpy at 298.15 K (Hartree): -365.915534
Free energy at 298.15 K (Hartree): -365.954956
Heat capacity at 298.15 K (cal/mol K): 30.86
Atomization energy at 0 K (kcal/mol): -1921.9402127811
Atomization energy at 298.15 K (kcal/mol): -1935.0909188941
Atomization enthalpy at 298.15 K (kcal/mol): -1946.352822917
Atomization free energy at 298.15 K (kcal/mol): -1785.4676729341