Molecule SMILES: CCOC1CC2CC1O2
Rotational constants A, B, C (GHz): 4.4039, 0.93479, 0.90789
Dipole moment mu (Debye): 2.4335
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1398.8875
Zero-point vibrational energy (Hartree): 0.182973
Internal energy at 0 K (Hartree): -424.197284
Internal energy at 298.15 K (Hartree): -424.188823
Enthalpy at 298.15 K (Hartree): -424.187878
Free energy at 298.15 K (Hartree): -424.230897
Heat capacity at 298.15 K (cal/mol K): 32.299
Atomization energy at 0 K (kcal/mol): -1968.7756020141
Atomization energy at 298.15 K (kcal/mol): -1982.1302485521
Atomization enthalpy at 298.15 K (kcal/mol): -1993.984521071
Atomization free energy at 298.15 K (kcal/mol): -1826.9861784101