Molecule SMILES: OC1CC(C1)C1COC1
Rotational constants A, B, C (GHz): 4.90774, 0.8039, 0.74277
Dipole moment mu (Debye): 1.2418
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1534.2722
Zero-point vibrational energy (Hartree): 0.18258
Internal energy at 0 K (Hartree): -424.185421
Internal energy at 298.15 K (Hartree): -424.176364
Enthalpy at 298.15 K (Hartree): -424.17542
Free energy at 298.15 K (Hartree): -424.220611
Heat capacity at 298.15 K (cal/mol K): 33.281
Atomization energy at 0 K (kcal/mol): -1961.3314627471
Atomization energy at 298.15 K (kcal/mol): -1974.3121139211
Atomization enthalpy at 298.15 K (kcal/mol): -1986.167013949
Atomization free energy at 298.15 K (kcal/mol): -1820.531620836