Molecule SMILES: COC1CCOCC1
Rotational constants A, B, C (GHz): 4.27825, 1.35584, 1.10617
Dipole moment mu (Debye): 1.649
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1106.0687
Zero-point vibrational energy (Hartree): 0.178217
Internal energy at 0 K (Hartree): -386.140266
Internal energy at 298.15 K (Hartree): -386.132201
Enthalpy at 298.15 K (Hartree): -386.131257
Free energy at 298.15 K (Hartree): -386.172785
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1836.8443448001
Atomization energy at 298.15 K (kcal/mol): -1849.5583046491
Atomization enthalpy at 298.15 K (kcal/mol): -1860.820836181
Atomization free energy at 298.15 K (kcal/mol): -1703.495544755