Molecule SMILES: COC1C(C)C2OCC12
Rotational constants A, B, C (GHz): 2.59826, 1.44397, 1.17776
Dipole moment mu (Debye): 2.3127
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1150.4566
Zero-point vibrational energy (Hartree): 0.181972
Internal energy at 0 K (Hartree): -424.179544
Internal energy at 298.15 K (Hartree): -424.170434
Enthalpy at 298.15 K (Hartree): -424.169489
Free energy at 298.15 K (Hartree): -424.213738
Heat capacity at 298.15 K (cal/mol K): 33.562
Atomization energy at 0 K (kcal/mol): -1957.6435923541
Atomization energy at 298.15 K (kcal/mol): -1970.5909855511
Atomization enthalpy at 298.15 K (kcal/mol): -1982.44525807
Atomization free energy at 298.15 K (kcal/mol): -1816.218751479