Molecule SMILES: CC1(CO)C2OC1C2O
Rotational constants A, B, C (GHz): 2.13567, 1.90211, 1.20658
Dipole moment mu (Debye): 2.832
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 1058.407
Zero-point vibrational energy (Hartree): 0.157802
Internal energy at 0 K (Hartree): -460.074516
Internal energy at 298.15 K (Hartree): -460.065793
Enthalpy at 298.15 K (Hartree): -460.064849
Free energy at 298.15 K (Hartree): -460.10736
Heat capacity at 298.15 K (cal/mol K): 33.969
Atomization energy at 0 K (kcal/mol): -1755.4043442531
Atomization energy at 298.15 K (kcal/mol): -1766.8168504361
Atomization enthalpy at 298.15 K (kcal/mol): -1777.485758454
Atomization free energy at 298.15 K (kcal/mol): -1626.247304328