Molecule SMILES: C1CC2COCC(C2)O1
Rotational constants A, B, C (GHz): 2.21915, 1.97423, 1.64102
Dipole moment mu (Debye): 1.6669
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 962.2352
Zero-point vibrational energy (Hartree): 0.187315
Internal energy at 0 K (Hartree): -424.239508
Internal energy at 298.15 K (Hartree): -424.232465
Enthalpy at 298.15 K (Hartree): -424.23152
Free energy at 298.15 K (Hartree): -424.270495
Heat capacity at 298.15 K (cal/mol K): 29.559
Atomization energy at 0 K (kcal/mol): -1995.2715420301
Atomization energy at 298.15 K (kcal/mol): -2009.51599633
Atomization enthalpy at 298.15 K (kcal/mol): -2021.370268849
Atomization free energy at 298.15 K (kcal/mol): -1851.834279792