Molecule SMILES: CC1OCCC2(C)OC12
Rotational constants A, B, C (GHz): 2.65483, 1.52061, 1.11196
Dipole moment mu (Debye): 2.3145
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3373
Electronic spatial extent r2 (Bohr^2): 1166.6132
Zero-point vibrational energy (Hartree): 0.182256
Internal energy at 0 K (Hartree): -424.228538
Internal energy at 298.15 K (Hartree): -424.219803
Enthalpy at 298.15 K (Hartree): -424.218859
Free energy at 298.15 K (Hartree): -424.261447
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1988.3877683001
Atomization energy at 298.15 K (kcal/mol): -2001.5704773721
Atomization enthalpy at 298.15 K (kcal/mol): -2013.4253774
Atomization free energy at 298.15 K (kcal/mol): -1846.1565783601