Molecule SMILES: CC1OC2(C)C1C2(C)O
Rotational constants A, B, C (GHz): 2.50062, 1.39225, 1.17104
Dipole moment mu (Debye): 2.1248
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1183.0859
Zero-point vibrational energy (Hartree): 0.179222
Internal energy at 0 K (Hartree): -424.196758
Internal energy at 298.15 K (Hartree): -424.186915
Enthalpy at 298.15 K (Hartree): -424.185971
Free energy at 298.15 K (Hartree): -424.230449
Heat capacity at 298.15 K (cal/mol K): 37.645
Atomization energy at 0 K (kcal/mol): -1968.4455322801
Atomization energy at 298.15 K (kcal/mol): -1980.93296138
Atomization enthalpy at 298.15 K (kcal/mol): -1992.787861408
Atomization free energy at 298.15 K (kcal/mol): -1826.7050543781