Molecule SMILES: c1c2c(on1)C=CC2=O
Rotational constants A, B, C (GHz): 3.58032, 1.6516, 1.13023
Dipole moment mu (Debye): 2.2291
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.109
HOMO-LUMO gap (Hartree): 0.1421
Electronic spatial extent r2 (Bohr^2): 955.9628
Zero-point vibrational energy (Hartree): 0.079464
Internal energy at 0 K (Hartree): -435.484636
Internal energy at 298.15 K (Hartree): -435.47848
Enthalpy at 298.15 K (Hartree): -435.477536
Free energy at 298.15 K (Hartree): -435.515289
Heat capacity at 298.15 K (cal/mol K): 23.624
Atomization energy at 0 K (kcal/mol): -1374.3488764941
Atomization energy at 298.15 K (kcal/mol): -1381.152329072
Atomization enthalpy at 298.15 K (kcal/mol): -1387.670265055
Atomization free energy at 298.15 K (kcal/mol): -1290.563247305