Molecule SMILES: CC1(C=O)C2OCOC12
Rotational constants A, B, C (GHz): 3.92878, 1.14088, 1.12021
Dipole moment mu (Debye): 3.0311
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1124.6173
Zero-point vibrational energy (Hartree): 0.134459
Internal energy at 0 K (Hartree): -458.945457
Internal energy at 298.15 K (Hartree): -458.936956
Enthalpy at 298.15 K (Hartree): -458.936011
Free energy at 298.15 K (Hartree): -458.979368
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1674.7612801361
Atomization energy at 298.15 K (kcal/mol): -1684.5359878291
Atomization enthalpy at 298.15 K (kcal/mol): -1694.0182763281
Atomization free energy at 298.15 K (kcal/mol): -1559.6447540861