Molecule SMILES: CC1(CO)C2OCOC12
Rotational constants A, B, C (GHz): 3.54859, 1.11935, 1.10074
Dipole moment mu (Debye): 0.8247
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1183.1351
Zero-point vibrational energy (Hartree): 0.158325
Internal energy at 0 K (Hartree): -460.128377
Internal energy at 298.15 K (Hartree): -460.119393
Enthalpy at 298.15 K (Hartree): -460.118449
Free energy at 298.15 K (Hartree): -460.162304
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -1789.2026065021
Atomization energy at 298.15 K (kcal/mol): -1800.451332836
Atomization enthalpy at 298.15 K (kcal/mol): -1811.120240854
Atomization free energy at 298.15 K (kcal/mol): -1660.725158824