Molecule SMILES: COC(C)C1C2COC12
Rotational constants A, B, C (GHz): 2.86224, 1.14875, 1.00083
Dipole moment mu (Debye): 0.6582
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1293.7129
Zero-point vibrational energy (Hartree): 0.181079
Internal energy at 0 K (Hartree): -424.165706
Internal energy at 298.15 K (Hartree): -424.15632
Enthalpy at 298.15 K (Hartree): -424.155376
Free energy at 298.15 K (Hartree): -424.20065
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1948.9601228121
Atomization energy at 298.15 K (kcal/mol): -1961.734323525
Atomization enthalpy at 298.15 K (kcal/mol): -1973.589223553
Atomization free energy at 298.15 K (kcal/mol): -1808.0059136871