Molecule SMILES: CC1OC(C)(C)C2OC12
Rotational constants A, B, C (GHz): 2.57279, 1.47993, 1.30789
Dipole moment mu (Debye): 1.9902
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1115.3852
Zero-point vibrational energy (Hartree): 0.180593
Internal energy at 0 K (Hartree): -424.22901
Internal energy at 298.15 K (Hartree): -424.219874
Enthalpy at 298.15 K (Hartree): -424.21893
Free energy at 298.15 K (Hartree): -424.262226
Heat capacity at 298.15 K (cal/mol K): 35.329
Atomization energy at 0 K (kcal/mol): -1988.6839525481
Atomization energy at 298.15 K (kcal/mol): -2001.615030511
Atomization enthalpy at 298.15 K (kcal/mol): -2013.469930539
Atomization free energy at 298.15 K (kcal/mol): -1846.645407871