Molecule SMILES: C(C1CO1)C1CCOC1
Rotational constants A, B, C (GHz): 4.57739, 0.79028, 0.74103
Dipole moment mu (Debye): 2.3856
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1570.9231
Zero-point vibrational energy (Hartree): 0.183141
Internal energy at 0 K (Hartree): -424.206151
Internal energy at 298.15 K (Hartree): -424.197148
Enthalpy at 298.15 K (Hartree): -424.196203
Free energy at 298.15 K (Hartree): -424.241649
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1974.339724317
Atomization energy at 298.15 K (kcal/mol): -1987.3542609771
Atomization enthalpy at 298.15 K (kcal/mol): -1999.208533496
Atomization free energy at 298.15 K (kcal/mol): -1833.733155178