Molecule SMILES: CC12CC3C4C1C2(C)N34
Rotational constants A, B, C (GHz): 2.50797, 2.05634, 1.49926
Dipole moment mu (Debye): 1.7488
Isotropic polarizability alpha (Bohr^3): 81.33
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 968.4491
Zero-point vibrational energy (Hartree): 0.171701
Internal energy at 0 K (Hartree): -365.970674
Internal energy at 298.15 K (Hartree): -365.962962
Enthalpy at 298.15 K (Hartree): -365.962018
Free energy at 298.15 K (Hartree): -366.002189
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1951.323321706
Atomization energy at 298.15 K (kcal/mol): -1964.2600472501
Atomization enthalpy at 298.15 K (kcal/mol): -1975.521951273
Atomization free energy at 298.15 K (kcal/mol): -1815.1068055311