Molecule SMILES: CC(=O)OCC1COC1
Rotational constants A, B, C (GHz): 4.57055, 0.73314, 0.67836
Dipole moment mu (Debye): 2.2482
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1661.8228
Zero-point vibrational energy (Hartree): 0.157481
Internal energy at 0 K (Hartree): -460.175744
Internal energy at 298.15 K (Hartree): -460.16594
Enthalpy at 298.15 K (Hartree): -460.164995
Free energy at 298.15 K (Hartree): -460.213147
Heat capacity at 298.15 K (cal/mol K): 32.93
Atomization energy at 0 K (kcal/mol): -1818.9258253051
Atomization energy at 298.15 K (kcal/mol): -1829.659994259
Atomization enthalpy at 298.15 K (kcal/mol): -1840.328274768
Atomization free energy at 298.15 K (kcal/mol): -1692.629598911