Molecule SMILES: CC1C2CN3C2C13C
Rotational constants A, B, C (GHz): 2.73315, 2.60625, 1.74762
Dipole moment mu (Debye): 1.6707
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 841.3267
Zero-point vibrational energy (Hartree): 0.165829
Internal energy at 0 K (Hartree): -327.868773
Internal energy at 298.15 K (Hartree): -327.861336
Enthalpy at 298.15 K (Hartree): -327.860392
Free energy at 298.15 K (Hartree): -327.899926
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1791.227578045
Atomization energy at 298.15 K (kcal/mol): -1803.447688311
Atomization enthalpy at 298.15 K (kcal/mol): -1814.117223838
Atomization free energy at 298.15 K (kcal/mol): -1663.911022017