Molecule SMILES: C1COC2(C1)CCOC2
Rotational constants A, B, C (GHz): 3.5175, 1.21039, 1.19371
Dipole moment mu (Debye): 2.7107
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1154.3829
Zero-point vibrational energy (Hartree): 0.184655
Internal energy at 0 K (Hartree): -424.240429
Internal energy at 298.15 K (Hartree): -424.232237
Enthalpy at 298.15 K (Hartree): -424.231293
Free energy at 298.15 K (Hartree): -424.274368
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1995.8494778191
Atomization energy at 298.15 K (kcal/mol): -2009.3729242781
Atomization enthalpy at 298.15 K (kcal/mol): -2021.227824306
Atomization free energy at 298.15 K (kcal/mol): -1854.2646221491