Molecule SMILES: Cc1cc(=O)oc(n1)C
Rotational constants A, B, C (GHz): 2.01989, 1.82465, 0.97013
Dipole moment mu (Debye): 3.2104
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1181.4308
Zero-point vibrational energy (Hartree): 0.123424
Internal energy at 0 K (Hartree): -437.971373
Internal energy at 298.15 K (Hartree): -437.962927
Enthalpy at 298.15 K (Hartree): -437.961983
Free energy at 298.15 K (Hartree): -438.004616
Heat capacity at 298.15 K (cal/mol K): 30.666
Atomization energy at 0 K (kcal/mol): -1679.0954847991
Atomization energy at 298.15 K (kcal/mol): -1688.016152743
Atomization enthalpy at 298.15 K (kcal/mol): -1696.906072746
Atomization free energy at 298.15 K (kcal/mol): -1570.193180376