Molecule SMILES: C1C(COCO1)CC=O
Rotational constants A, B, C (GHz): 3.91266, 0.89874, 0.77272
Dipole moment mu (Debye): 1.9128
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1435.7519
Zero-point vibrational energy (Hartree): 0.159408
Internal energy at 0 K (Hartree): -460.169451
Internal energy at 298.15 K (Hartree): -460.16084
Enthalpy at 298.15 K (Hartree): -460.159895
Free energy at 298.15 K (Hartree): -460.203909
Heat capacity at 298.15 K (cal/mol K): 31.24
Atomization energy at 0 K (kcal/mol): -1814.9769111681
Atomization energy at 298.15 K (kcal/mol): -1826.459698359
Atomization enthalpy at 298.15 K (kcal/mol): -1837.127978868
Atomization free energy at 298.15 K (kcal/mol): -1686.832670769