Molecule SMILES: CC(C)C1COCOC1
Rotational constants A, B, C (GHz): 3.05964, 1.08372, 0.84821
Dipole moment mu (Debye): 1.9877
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1417.7272
Zero-point vibrational energy (Hartree): 0.206535
Internal energy at 0 K (Hartree): -425.434145
Internal energy at 298.15 K (Hartree): -425.424773
Enthalpy at 298.15 K (Hartree): -425.423829
Free energy at 298.15 K (Hartree): -425.468396
Heat capacity at 298.15 K (cal/mol K): 35.673
Atomization energy at 0 K (kcal/mol): -2117.0653913491
Atomization energy at 298.15 K (kcal/mol): -2131.6254826761
Atomization enthalpy at 298.15 K (kcal/mol): -2144.6663747141
Atomization free energy at 298.15 K (kcal/mol): -1962.305356715