Molecule SMILES: C1C2CC3=C(ON=C3)C12
Rotational constants A, B, C (GHz): 3.9295, 1.56555, 1.22747
Dipole moment mu (Debye): 3.7579
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 982.3567
Zero-point vibrational energy (Hartree): 0.127718
Internal energy at 0 K (Hartree): -400.732742
Internal energy at 298.15 K (Hartree): -400.726476
Enthalpy at 298.15 K (Hartree): -400.725532
Free energy at 298.15 K (Hartree): -400.763282
Heat capacity at 298.15 K (cal/mol K): 25.584
Atomization energy at 0 K (kcal/mol): -1666.028237383
Atomization energy at 298.15 K (kcal/mol): -1676.3175024561
Atomization enthalpy at 298.15 K (kcal/mol): -1685.207422459
Atomization free energy at 298.15 K (kcal/mol): -1555.6857998051