Molecule SMILES: CC(OC=O)C1COC1
Rotational constants A, B, C (GHz): 2.90524, 0.96113, 0.77395
Dipole moment mu (Debye): 3.4084
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1454.2412
Zero-point vibrational energy (Hartree): 0.157236
Internal energy at 0 K (Hartree): -460.16276
Internal energy at 298.15 K (Hartree): -460.153117
Enthalpy at 298.15 K (Hartree): -460.152173
Free energy at 298.15 K (Hartree): -460.199353
Heat capacity at 298.15 K (cal/mol K): 33.039
Atomization energy at 0 K (kcal/mol): -1810.7782484491
Atomization energy at 298.15 K (kcal/mol): -1821.6134463521
Atomization enthalpy at 298.15 K (kcal/mol): -1832.2823543701
Atomization free energy at 298.15 K (kcal/mol): -1683.973739765