Molecule SMILES: CC(C)C1C2C3CN3C12
Rotational constants A, B, C (GHz): 3.07363, 1.20089, 1.09461
Dipole moment mu (Debye): 1.6142
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1239.9759
Zero-point vibrational energy (Hartree): 0.194006
Internal energy at 0 K (Hartree): -367.116867
Internal energy at 298.15 K (Hartree): -367.108098
Enthalpy at 298.15 K (Hartree): -367.107154
Free energy at 298.15 K (Hartree): -367.150072
Heat capacity at 298.15 K (cal/mol K): 34.653
Atomization energy at 0 K (kcal/mol): -2042.7181250291
Atomization energy at 298.15 K (kcal/mol): -2056.7686790481
Atomization enthalpy at 298.15 K (kcal/mol): -2069.216575081
Atomization free energy at 298.15 K (kcal/mol): -1894.1911372921