Molecule SMILES: CC12CC3(C)C4C(C14)N23
Rotational constants A, B, C (GHz): 3.05593, 1.8032, 1.46497
Dipole moment mu (Debye): 1.6161
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 980.7174
Zero-point vibrational energy (Hartree): 0.17106
Internal energy at 0 K (Hartree): -365.94059
Internal energy at 298.15 K (Hartree): -365.93299
Enthalpy at 298.15 K (Hartree): -365.932046
Free energy at 298.15 K (Hartree): -365.97189
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1932.44534095
Atomization energy at 298.15 K (kcal/mol): -1945.4523475021
Atomization enthalpy at 298.15 K (kcal/mol): -1956.714251525
Atomization free energy at 298.15 K (kcal/mol): -1796.09391034