Molecule SMILES: OCC12CC3(O)C(O1)C23
Rotational constants A, B, C (GHz): 4.1449, 1.18335, 1.10177
Dipole moment mu (Debye): 1.5894
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1112.4392
Zero-point vibrational energy (Hartree): 0.134648
Internal energy at 0 K (Hartree): -458.880173
Internal energy at 298.15 K (Hartree): -458.872149
Enthalpy at 298.15 K (Hartree): -458.871204
Free energy at 298.15 K (Hartree): -458.912645
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1633.7949825801
Atomization energy at 298.15 K (kcal/mol): -1643.8690120661
Atomization enthalpy at 298.15 K (kcal/mol): -1653.351300565
Atomization free energy at 298.15 K (kcal/mol): -1517.7754710791