Molecule SMILES: CC12CC3C4N3C1C24C
Rotational constants A, B, C (GHz): 2.52213, 2.03713, 1.46604
Dipole moment mu (Debye): 1.9803
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 976.7227
Zero-point vibrational energy (Hartree): 0.171714
Internal energy at 0 K (Hartree): -365.967843
Internal energy at 298.15 K (Hartree): -365.960088
Enthalpy at 298.15 K (Hartree): -365.959144
Free energy at 298.15 K (Hartree): -365.999462
Heat capacity at 298.15 K (cal/mol K): 31.388
Atomization energy at 0 K (kcal/mol): -1949.5468437271
Atomization energy at 298.15 K (kcal/mol): -1962.4565863841
Atomization enthalpy at 298.15 K (kcal/mol): -1973.718490407
Atomization free energy at 298.15 K (kcal/mol): -1813.3955884881