Molecule SMILES: c1(=O)c(=O)onc(o1)O
Rotational constants A, B, C (GHz): 3.19293, 1.5496, 1.04328
Dipole moment mu (Debye): 4.1267
Isotropic polarizability alpha (Bohr^3): 51.96
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 994.6623
Zero-point vibrational energy (Hartree): 0.052646
Internal energy at 0 K (Hartree): -545.705155
Internal energy at 298.15 K (Hartree): -545.698062
Enthalpy at 298.15 K (Hartree): -545.697117
Free energy at 298.15 K (Hartree): -545.737396
Heat capacity at 298.15 K (cal/mol K): 25.291
Atomization energy at 0 K (kcal/mol): -1103.0415952901
Atomization energy at 298.15 K (kcal/mol): -1107.47808392
Atomization enthalpy at 298.15 K (kcal/mol): -1112.8094003841
Atomization free energy at 298.15 K (kcal/mol): -1032.855341149