Molecule SMILES: CC12COCC1O2
Rotational constants A, B, C (GHz): 4.93672, 2.67559, 2.14919
Dipole moment mu (Debye): 2.4278
Isotropic polarizability alpha (Bohr^3): 56.55
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0931
HOMO-LUMO gap (Hartree): 0.3454
Electronic spatial extent r2 (Bohr^2): 649.9548
Zero-point vibrational energy (Hartree): 0.125231
Internal energy at 0 K (Hartree): -345.641862
Internal energy at 298.15 K (Hartree): -345.635507
Enthalpy at 298.15 K (Hartree): -345.634563
Free energy at 298.15 K (Hartree): -345.671779
Heat capacity at 298.15 K (cal/mol K): 23.819
Atomization energy at 0 K (kcal/mol): -1428.62463994
Atomization energy at 298.15 K (kcal/mol): -1437.96824895
Atomization enthalpy at 298.15 K (kcal/mol): -1446.266427966
Atomization free energy at 298.15 K (kcal/mol): -1329.512103426