Molecule SMILES: c1c2c(oc(=O)[nH]2)on1
Rotational constants A, B, C (GHz): 5.48009, 1.3553, 1.08658
Dipole moment mu (Debye): 3.9594
Isotropic polarizability alpha (Bohr^3): 58.22
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 971.7862
Zero-point vibrational energy (Hartree): 0.06757
Internal energy at 0 K (Hartree): -488.689115
Internal energy at 298.15 K (Hartree): -488.682784
Enthalpy at 298.15 K (Hartree): -488.68184
Free energy at 298.15 K (Hartree): -488.720021
Heat capacity at 298.15 K (cal/mol K): 23.602
Atomization energy at 0 K (kcal/mol): -1217.3812651981
Atomization energy at 298.15 K (kcal/mol): -1223.1850959391
Atomization enthalpy at 298.15 K (kcal/mol): -1229.1100359171
Atomization free energy at 298.15 K (kcal/mol): -1139.875746081