Molecule SMILES: C1c2c(oc(=O)o2)CO1
Rotational constants A, B, C (GHz): 4.92573, 1.27177, 1.02386
Dipole moment mu (Debye): 3.0956
Isotropic polarizability alpha (Bohr^3): 60.14
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1058.7625
Zero-point vibrational energy (Hartree): 0.090442
Internal energy at 0 K (Hartree): -493.721917
Internal energy at 298.15 K (Hartree): -493.715104
Enthalpy at 298.15 K (Hartree): -493.71416
Free energy at 298.15 K (Hartree): -493.75375
Heat capacity at 298.15 K (cal/mol K): 24.668
Atomization energy at 0 K (kcal/mol): -1398.4973053411
Atomization energy at 298.15 K (kcal/mol): -1405.776409741
Atomization enthalpy at 298.15 K (kcal/mol): -1412.887341729
Atomization free energy at 298.15 K (kcal/mol): -1308.5627154611