Molecule SMILES: COC1C(C)OC11CC1
Rotational constants A, B, C (GHz): 2.26376, 1.46584, 1.04982
Dipole moment mu (Debye): 2.1314
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1235.537
Zero-point vibrational energy (Hartree): 0.180209
Internal energy at 0 K (Hartree): -424.184921
Internal energy at 298.15 K (Hartree): -424.175321
Enthalpy at 298.15 K (Hartree): -424.174377
Free energy at 298.15 K (Hartree): -424.219605
Heat capacity at 298.15 K (cal/mol K): 35.487
Atomization energy at 0 K (kcal/mol): -1961.017708247
Atomization energy at 298.15 K (kcal/mol): -1973.657622034
Atomization enthalpy at 298.15 K (kcal/mol): -1985.512522062
Atomization free energy at 298.15 K (kcal/mol): -1819.9003467821