Molecule SMILES: CC1(C)OC1C1COC1
Rotational constants A, B, C (GHz): 3.5783, 0.89671, 0.8666
Dipole moment mu (Debye): 2.2018
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1450.8821
Zero-point vibrational energy (Hartree): 0.180383
Internal energy at 0 K (Hartree): -424.19158
Internal energy at 298.15 K (Hartree): -424.181827
Enthalpy at 298.15 K (Hartree): -424.180882
Free energy at 298.15 K (Hartree): -424.227301
Heat capacity at 298.15 K (cal/mol K): 35.074
Atomization energy at 0 K (kcal/mol): -1965.1962906781
Atomization energy at 298.15 K (kcal/mol): -1977.740195588
Atomization enthalpy at 298.15 K (kcal/mol): -1989.594468107
Atomization free energy at 298.15 K (kcal/mol): -1824.729656046