Molecule SMILES: c1c[nH]c2c1oc(=O)[nH]2
Rotational constants A, B, C (GHz): 5.24864, 1.34813, 1.07486
Dipole moment mu (Debye): 5.8102
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1013.2969
Zero-point vibrational energy (Hartree): 0.092191
Internal energy at 0 K (Hartree): -452.800808
Internal energy at 298.15 K (Hartree): -452.794131
Enthalpy at 298.15 K (Hartree): -452.793187
Free energy at 298.15 K (Hartree): -452.831787
Heat capacity at 298.15 K (cal/mol K): 25.955
Atomization energy at 0 K (kcal/mol): -1423.8028607841
Atomization energy at 298.15 K (kcal/mol): -1431.167306408
Atomization enthalpy at 298.15 K (kcal/mol): -1438.278238396
Atomization free energy at 298.15 K (kcal/mol): -1333.228211724