Molecule SMILES: CC1OCC(C)(O)CO1
Rotational constants A, B, C (GHz): 3.28741, 1.20706, 1.10587
Dipole moment mu (Debye): 1.9182
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1209.434
Zero-point vibrational energy (Hartree): 0.181484
Internal energy at 0 K (Hartree): -461.379872
Internal energy at 298.15 K (Hartree): -461.370608
Enthalpy at 298.15 K (Hartree): -461.369664
Free energy at 298.15 K (Hartree): -461.413141
Heat capacity at 298.15 K (cal/mol K): 35.886
Atomization energy at 0 K (kcal/mol): -1946.6753625431
Atomization energy at 298.15 K (kcal/mol): -1959.5254918451
Atomization enthalpy at 298.15 K (kcal/mol): -1971.3803918731
Atomization free energy at 298.15 K (kcal/mol): -1804.4140521711