Molecule SMILES: C1Cc2c(oc(=O)o2)C1
Rotational constants A, B, C (GHz): 4.573, 1.27708, 1.01814
Dipole moment mu (Debye): 5.1681
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1107.2309
Zero-point vibrational energy (Hartree): 0.114862
Internal energy at 0 K (Hartree): -457.819086
Internal energy at 298.15 K (Hartree): -457.812107
Enthalpy at 298.15 K (Hartree): -457.811163
Free energy at 298.15 K (Hartree): -457.850995
Heat capacity at 298.15 K (cal/mol K): 26.124
Atomization energy at 0 K (kcal/mol): -1595.8049602111
Atomization energy at 298.15 K (kcal/mol): -1604.7576311141
Atomization enthalpy at 298.15 K (kcal/mol): -1613.054555112
Atomization free energy at 298.15 K (kcal/mol): -1492.8031229151