Molecule SMILES: c1c2c(on1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.5093, 1.69529, 1.14308
Dipole moment mu (Debye): 4.3255
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.1135
HOMO-LUMO gap (Hartree): 0.1354
Electronic spatial extent r2 (Bohr^2): 950.3096
Zero-point vibrational energy (Hartree): 0.079405
Internal energy at 0 K (Hartree): -435.477369
Internal energy at 298.15 K (Hartree): -435.471186
Enthalpy at 298.15 K (Hartree): -435.470241
Free energy at 298.15 K (Hartree): -435.508073
Heat capacity at 298.15 K (cal/mol K): 23.628
Atomization energy at 0 K (kcal/mol): -1369.7887685911
Atomization energy at 298.15 K (kcal/mol): -1376.575278426
Atomization enthalpy at 298.15 K (kcal/mol): -1383.0925869
Atomization free energy at 298.15 K (kcal/mol): -1286.0351423611