Molecule SMILES: c1[nH]c2c(n1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.48845, 1.70651, 1.14593
Dipole moment mu (Debye): 6.5201
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1303
Electronic spatial extent r2 (Bohr^2): 961.7895
Zero-point vibrational energy (Hartree): 0.092481
Internal energy at 0 K (Hartree): -415.649954
Internal energy at 298.15 K (Hartree): -415.643619
Enthalpy at 298.15 K (Hartree): -415.642674
Free energy at 298.15 K (Hartree): -415.680671
Heat capacity at 298.15 K (cal/mol K): 24.718
Atomization energy at 0 K (kcal/mol): -1465.816470861
Atomization energy at 298.15 K (kcal/mol): -1473.3961520721
Atomization enthalpy at 298.15 K (kcal/mol): -1480.506456551
Atomization free energy at 298.15 K (kcal/mol): -1375.3334381151