Molecule SMILES: OC1CCOC1C1CO1
Rotational constants A, B, C (GHz): 2.7224, 1.5256, 1.21612
Dipole moment mu (Debye): 1.513
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1071.6894
Zero-point vibrational energy (Hartree): 0.159969
Internal energy at 0 K (Hartree): -460.137992
Internal energy at 298.15 K (Hartree): -460.129715
Enthalpy at 298.15 K (Hartree): -460.128771
Free energy at 298.15 K (Hartree): -460.172008
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1795.2361055371
Atomization energy at 298.15 K (kcal/mol): -1806.928480734
Atomization enthalpy at 298.15 K (kcal/mol): -1817.597388752
Atomization free energy at 298.15 K (kcal/mol): -1666.81450616