Molecule SMILES: c1c(nno1)C#CC=O
Rotational constants A, B, C (GHz): 8.14619, 0.66218, 0.6124
Dipole moment mu (Debye): 1.2545
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1629.3127
Zero-point vibrational energy (Hartree): 0.064173
Internal energy at 0 K (Hartree): -451.494202
Internal energy at 298.15 K (Hartree): -451.486478
Enthalpy at 298.15 K (Hartree): -451.485533
Free energy at 298.15 K (Hartree): -451.527765
Heat capacity at 298.15 K (cal/mol K): 25.986
Atomization energy at 0 K (kcal/mol): -1231.747456244
Atomization energy at 298.15 K (kcal/mol): -1236.6777944571
Atomization enthalpy at 298.15 K (kcal/mol): -1242.602106926
Atomization free energy at 298.15 K (kcal/mol): -1156.165252212