Molecule SMILES: CC1C2C=CC(C=O)N12
Rotational constants A, B, C (GHz): 2.53852, 1.73618, 1.35084
Dipole moment mu (Debye): 2.8974
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 999.0766
Zero-point vibrational energy (Hartree): 0.14712
Internal energy at 0 K (Hartree): -401.929157
Internal energy at 298.15 K (Hartree): -401.921152
Enthalpy at 298.15 K (Hartree): -401.920208
Free energy at 298.15 K (Hartree): -401.961485
Heat capacity at 298.15 K (cal/mol K): 30.757
Atomization energy at 0 K (kcal/mol): -1788.9377977041
Atomization energy at 298.15 K (kcal/mol): -1799.9129301141
Atomization enthalpy at 298.15 K (kcal/mol): -1809.988842127
Atomization free energy at 298.15 K (kcal/mol): -1666.3463844461