Molecule SMILES: C1CC2=CCC3NC23C1
Rotational constants A, B, C (GHz): 2.98437, 1.69188, 1.26377
Dipole moment mu (Debye): 1.787
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2161
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1045.1581
Zero-point vibrational energy (Hartree): 0.17446
Internal energy at 0 K (Hartree): -366.009362
Internal energy at 298.15 K (Hartree): -366.002235
Enthalpy at 298.15 K (Hartree): -366.00129
Free energy at 298.15 K (Hartree): -366.04057
Heat capacity at 298.15 K (cal/mol K): 29.699
Atomization energy at 0 K (kcal/mol): -1975.6003898981
Atomization energy at 298.15 K (kcal/mol): -1988.9042082071
Atomization enthalpy at 298.15 K (kcal/mol): -2000.165484721
Atomization free energy at 298.15 K (kcal/mol): -1839.1912284601