Molecule SMILES: C(=O)c1[nH]c(=O)on1
Rotational constants A, B, C (GHz): 7.61564, 1.33305, 1.13447
Dipole moment mu (Debye): 4.4332
Isotropic polarizability alpha (Bohr^3): 51.5
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 920.9651
Zero-point vibrational energy (Hartree): 0.060031
Internal energy at 0 K (Hartree): -450.612079
Internal energy at 298.15 K (Hartree): -450.605571
Enthalpy at 298.15 K (Hartree): -450.604627
Free energy at 298.15 K (Hartree): -450.643199
Heat capacity at 298.15 K (cal/mol K): 22.534
Atomization energy at 0 K (kcal/mol): -1072.888532822
Atomization energy at 298.15 K (kcal/mol): -1077.692114217
Atomization enthalpy at 298.15 K (kcal/mol): -1083.024685699
Atomization free energy at 298.15 K (kcal/mol): -1004.644419036