Molecule SMILES: CC1CC(C)OC(C)O1
Rotational constants A, B, C (GHz): 1.85226, 1.61954, 0.92493
Dipole moment mu (Debye): 1.5293
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0925
HOMO-LUMO gap (Hartree): 0.3461
Electronic spatial extent r2 (Bohr^2): 1350.6053
Zero-point vibrational energy (Hartree): 0.204922
Internal energy at 0 K (Hartree): -425.458198
Internal energy at 298.15 K (Hartree): -425.448582
Enthalpy at 298.15 K (Hartree): -425.447638
Free energy at 298.15 K (Hartree): -425.491998
Heat capacity at 298.15 K (cal/mol K): 37.026
Atomization energy at 0 K (kcal/mol): -2132.1588653261
Atomization energy at 298.15 K (kcal/mol): -2146.5658444571
Atomization enthalpy at 298.15 K (kcal/mol): -2159.606736495
Atomization free energy at 298.15 K (kcal/mol): -1977.1158241331