Molecule SMILES: CC(O)C1C2OCOC12
Rotational constants A, B, C (GHz): 2.92496, 1.26453, 1.13283
Dipole moment mu (Debye): 2.2738
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1157.0335
Zero-point vibrational energy (Hartree): 0.158686
Internal energy at 0 K (Hartree): -460.128943
Internal energy at 298.15 K (Hartree): -460.120284
Enthalpy at 298.15 K (Hartree): -460.11934
Free energy at 298.15 K (Hartree): -460.162678
Heat capacity at 298.15 K (cal/mol K): 32.429
Atomization energy at 0 K (kcal/mol): -1789.5577765961
Atomization energy at 298.15 K (kcal/mol): -1801.0104433551
Atomization enthalpy at 298.15 K (kcal/mol): -1811.6793513731
Atomization free energy at 298.15 K (kcal/mol): -1660.9598471901