Molecule SMILES: c1c2c(on1)COC2=O
Rotational constants A, B, C (GHz): 3.54054, 1.61574, 1.11729
Dipole moment mu (Debye): 2.2846
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2882
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 963.0857
Zero-point vibrational energy (Hartree): 0.079658
Internal energy at 0 K (Hartree): -472.640304
Internal energy at 298.15 K (Hartree): -472.634122
Enthalpy at 298.15 K (Hartree): -472.633177
Free energy at 298.15 K (Hartree): -472.671102
Heat capacity at 298.15 K (cal/mol K): 23.254
Atomization energy at 0 K (kcal/mol): -1335.3560947431
Atomization energy at 298.15 K (kcal/mol): -1342.1426045781
Atomization enthalpy at 298.15 K (kcal/mol): -1348.659913052
Atomization free energy at 298.15 K (kcal/mol): -1251.4054306871