Molecule SMILES: C(=O)c1noc(=O)o1
Rotational constants A, B, C (GHz): 7.57896, 1.37601, 1.16457
Dipole moment mu (Debye): 2.19
Isotropic polarizability alpha (Bohr^3): 47.61
HOMO energy (Hartree): -0.311
LUMO energy (Hartree): -0.1185
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 891.0125
Zero-point vibrational energy (Hartree): 0.047506
Internal energy at 0 K (Hartree): -470.481913
Internal energy at 298.15 K (Hartree): -470.475677
Enthalpy at 298.15 K (Hartree): -470.474733
Free energy at 298.15 K (Hartree): -470.51285
Heat capacity at 298.15 K (cal/mol K): 21.145
Atomization energy at 0 K (kcal/mol): -1003.4791348231
Atomization energy at 298.15 K (kcal/mol): -1007.564845922
Atomization enthalpy at 298.15 K (kcal/mol): -1012.304421399
Atomization free energy at 298.15 K (kcal/mol): -941.857751023