Molecule SMILES: CC1C2C3CN4C3C1C24
Rotational constants A, B, C (GHz): 3.71529, 1.66595, 1.54044
Dipole moment mu (Debye): 1.6524
Isotropic polarizability alpha (Bohr^3): 80.67
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 945.9382
Zero-point vibrational energy (Hartree): 0.174305
Internal energy at 0 K (Hartree): -365.950048
Internal energy at 298.15 K (Hartree): -365.943507
Enthalpy at 298.15 K (Hartree): -365.942563
Free energy at 298.15 K (Hartree): -365.980601
Heat capacity at 298.15 K (cal/mol K): 27.95
Atomization energy at 0 K (kcal/mol): -1938.380321072
Atomization energy at 298.15 K (kcal/mol): -1952.0518596551
Atomization enthalpy at 298.15 K (kcal/mol): -1963.313763678
Atomization free energy at 298.15 K (kcal/mol): -1801.560141239