Molecule SMILES: c1c([nH]c(=O)[nH]1)C2CC2
Rotational constants A, B, C (GHz): 4.119, 1.05286, 0.89837
Dipole moment mu (Debye): 4.0994
Isotropic polarizability alpha (Bohr^3): 76.51
HOMO energy (Hartree): -0.185
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1280.0565
Zero-point vibrational energy (Hartree): 0.13774
Internal energy at 0 K (Hartree): -418.055707
Internal energy at 298.15 K (Hartree): -418.047587
Enthalpy at 298.15 K (Hartree): -418.046642
Free energy at 298.15 K (Hartree): -418.088695
Heat capacity at 298.15 K (cal/mol K): 30.881
Atomization energy at 0 K (kcal/mol): -1719.74489031
Atomization energy at 298.15 K (kcal/mol): -1729.758678932
Atomization enthalpy at 298.15 K (kcal/mol): -1739.240967431
Atomization free energy at 298.15 K (kcal/mol): -1603.945006959