Molecule SMILES: c1nc2c(o1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.5256, 1.72167, 1.15678
Dipole moment mu (Debye): 1.735
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.1052
HOMO-LUMO gap (Hartree): 0.1329
Electronic spatial extent r2 (Bohr^2): 940.9672
Zero-point vibrational energy (Hartree): 0.079862
Internal energy at 0 K (Hartree): -435.513264
Internal energy at 298.15 K (Hartree): -435.507105
Enthalpy at 298.15 K (Hartree): -435.506161
Free energy at 298.15 K (Hartree): -435.543986
Heat capacity at 298.15 K (cal/mol K): 23.443
Atomization energy at 0 K (kcal/mol): -1392.3132041461
Atomization energy at 298.15 K (kcal/mol): -1399.1147741971
Atomization enthalpy at 298.15 K (kcal/mol): -1405.63271018
Atomization free energy at 298.15 K (kcal/mol): -1308.5708730781