Molecule SMILES: CC1COC(CO)OC1
Rotational constants A, B, C (GHz): 2.74319, 1.19987, 1.16062
Dipole moment mu (Debye): 3.1768
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 1207.8262
Zero-point vibrational energy (Hartree): 0.183091
Internal energy at 0 K (Hartree): -461.365965
Internal energy at 298.15 K (Hartree): -461.356968
Enthalpy at 298.15 K (Hartree): -461.356024
Free energy at 298.15 K (Hartree): -461.399634
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1937.9485948801
Atomization energy at 298.15 K (kcal/mol): -1950.966269085
Atomization enthalpy at 298.15 K (kcal/mol): -1962.821169113
Atomization free energy at 298.15 K (kcal/mol): -1795.9382881081