Molecule SMILES: OC1C2C3OC(C23)C1O
Rotational constants A, B, C (GHz): 2.78565, 1.86963, 1.57281
Dipole moment mu (Debye): 3.0642
Isotropic polarizability alpha (Bohr^3): 65.21
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 889.0377
Zero-point vibrational energy (Hartree): 0.137835
Internal energy at 0 K (Hartree): -458.91889
Internal energy at 298.15 K (Hartree): -458.912088
Enthalpy at 298.15 K (Hartree): -458.911144
Free energy at 298.15 K (Hartree): -458.949775
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1658.0902485331
Atomization energy at 298.15 K (kcal/mol): -1668.931094017
Atomization enthalpy at 298.15 K (kcal/mol): -1678.414010025
Atomization free energy at 298.15 K (kcal/mol): -1541.074880249