Molecule SMILES: CC(O)(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.94717, 1.1968, 1.09846
Dipole moment mu (Debye): 1.0221
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.3353
Electronic spatial extent r2 (Bohr^2): 1184.5505
Zero-point vibrational energy (Hartree): 0.157024
Internal energy at 0 K (Hartree): -460.112588
Internal energy at 298.15 K (Hartree): -460.10349
Enthalpy at 298.15 K (Hartree): -460.102546
Free energy at 298.15 K (Hartree): -460.146446
Heat capacity at 298.15 K (cal/mol K): 34.172
Atomization energy at 0 K (kcal/mol): -1779.2948669011
Atomization energy at 298.15 K (kcal/mol): -1790.4720572091
Atomization enthalpy at 298.15 K (kcal/mol): -1801.1409652271
Atomization free energy at 298.15 K (kcal/mol): -1650.774121102