Molecule SMILES: c1[nH]c(c(n1)CO)C=O
Rotational constants A, B, C (GHz): 2.0404, 1.71908, 0.95302
Dipole moment mu (Debye): 2.1078
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0551
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1153.0712
Zero-point vibrational energy (Hartree): 0.114168
Internal energy at 0 K (Hartree): -453.995109
Internal energy at 298.15 K (Hartree): -453.98706
Enthalpy at 298.15 K (Hartree): -453.986116
Free energy at 298.15 K (Hartree): -454.028251
Heat capacity at 298.15 K (cal/mol K): 28.981
Atomization energy at 0 K (kcal/mol): -1545.3858670791
Atomization energy at 298.15 K (kcal/mol): -1553.666475843
Atomization enthalpy at 298.15 K (kcal/mol): -1561.963399841
Atomization free energy at 298.15 K (kcal/mol): -1442.797558214