Molecule SMILES: c1nc2c(o1)C=CC2=O
Rotational constants A, B, C (GHz): 3.54727, 1.70782, 1.15281
Dipole moment mu (Debye): 4.0107
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.1031
HOMO-LUMO gap (Hartree): 0.1318
Electronic spatial extent r2 (Bohr^2): 942.825
Zero-point vibrational energy (Hartree): 0.079686
Internal energy at 0 K (Hartree): -435.51317
Internal energy at 298.15 K (Hartree): -435.507009
Enthalpy at 298.15 K (Hartree): -435.506065
Free energy at 298.15 K (Hartree): -435.543829
Heat capacity at 298.15 K (cal/mol K): 23.591
Atomization energy at 0 K (kcal/mol): -1392.2542183001
Atomization energy at 298.15 K (kcal/mol): -1399.0545333331
Atomization enthalpy at 298.15 K (kcal/mol): -1405.572469316
Atomization free energy at 298.15 K (kcal/mol): -1308.4723541651