Molecule SMILES: CC1=CCC2OCCC12
Rotational constants A, B, C (GHz): 2.54285, 1.67799, 1.19796
Dipole moment mu (Debye): 1.635
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1104.5297
Zero-point vibrational energy (Hartree): 0.184833
Internal energy at 0 K (Hartree): -387.121776
Internal energy at 298.15 K (Hartree): -387.113717
Enthalpy at 298.15 K (Hartree): -387.112772
Free energy at 298.15 K (Hartree): -387.154579
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -2058.0695052051
Atomization energy at 298.15 K (kcal/mol): -2071.6770378701
Atomization enthalpy at 298.15 K (kcal/mol): -2083.531310389
Atomization free energy at 298.15 K (kcal/mol): -1916.0278229831