Molecule SMILES: CC1(C)C2C3CN3C12
Rotational constants A, B, C (GHz): 4.04368, 1.86338, 1.57991
Dipole moment mu (Debye): 1.665
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 884.0899
Zero-point vibrational energy (Hartree): 0.165248
Internal energy at 0 K (Hartree): -327.829445
Internal energy at 298.15 K (Hartree): -327.821944
Enthalpy at 298.15 K (Hartree): -327.820999
Free energy at 298.15 K (Hartree): -327.860581
Heat capacity at 298.15 K (cal/mol K): 30.08
Atomization energy at 0 K (kcal/mol): -1766.5489040931
Atomization energy at 298.15 K (kcal/mol): -1778.728853783
Atomization enthalpy at 298.15 K (kcal/mol): -1789.397761801
Atomization free energy at 298.15 K (kcal/mol): -1639.2216804121