Molecule SMILES: C1Cc2c(oc(=O)[nH]2)C1
Rotational constants A, B, C (GHz): 4.55214, 1.24854, 0.99968
Dipole moment mu (Debye): 5.0247
Isotropic polarizability alpha (Bohr^3): 71.41
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1135.9979
Zero-point vibrational energy (Hartree): 0.127209
Internal energy at 0 K (Hartree): -437.949906
Internal energy at 298.15 K (Hartree): -437.942597
Enthalpy at 298.15 K (Hartree): -437.941653
Free energy at 298.15 K (Hartree): -437.981878
Heat capacity at 298.15 K (cal/mol K): 27.674
Atomization energy at 0 K (kcal/mol): -1665.624749096
Atomization energy at 298.15 K (kcal/mol): -1675.258894773
Atomization enthalpy at 298.15 K (kcal/mol): -1684.148814776
Atomization free energy at 298.15 K (kcal/mol): -1555.924880734