Molecule SMILES: c1[nH]c(=O)[nH]n1
Rotational constants A, B, C (GHz): 9.51486, 3.93819, 2.78534
Dipole moment mu (Debye): 2.7251
Isotropic polarizability alpha (Bohr^3): 39.58
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 424.7483
Zero-point vibrational energy (Hartree): 0.064276
Internal energy at 0 K (Hartree): -317.447668
Internal energy at 298.15 K (Hartree): -317.44298
Enthalpy at 298.15 K (Hartree): -317.442036
Free energy at 298.15 K (Hartree): -317.475538
Heat capacity at 298.15 K (cal/mol K): 16.736
Atomization energy at 0 K (kcal/mol): -901.820166787
Atomization energy at 298.15 K (kcal/mol): -906.876634309
Atomization enthalpy at 298.15 K (kcal/mol): -911.617464804
Atomization free energy at 298.15 K (kcal/mol): -843.3093451