Molecule SMILES: CC1(C)OCC(CO)O1
Rotational constants A, B, C (GHz): 2.73979, 1.2221, 1.06901
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1238.0834
Zero-point vibrational energy (Hartree): 0.180981
Internal energy at 0 K (Hartree): -461.374809
Internal energy at 298.15 K (Hartree): -461.365204
Enthalpy at 298.15 K (Hartree): -461.36426
Free energy at 298.15 K (Hartree): -461.409352
Heat capacity at 298.15 K (cal/mol K): 36.045
Atomization energy at 0 K (kcal/mol): -1943.4982844761
Atomization energy at 298.15 K (kcal/mol): -1956.1344332091
Atomization enthalpy at 298.15 K (kcal/mol): -1967.989333237
Atomization free energy at 298.15 K (kcal/mol): -1802.0364205701