Molecule SMILES: CC1=CCOCC2CC12
Rotational constants A, B, C (GHz): 2.38527, 1.64638, 1.10075
Dipole moment mu (Debye): 1.1987
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1164.1455
Zero-point vibrational energy (Hartree): 0.184201
Internal energy at 0 K (Hartree): -387.082803
Internal energy at 298.15 K (Hartree): -387.074505
Enthalpy at 298.15 K (Hartree): -387.073561
Free energy at 298.15 K (Hartree): -387.11559
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -2033.6135969481
Atomization energy at 298.15 K (kcal/mol): -2047.071154962
Atomization enthalpy at 298.15 K (kcal/mol): -2058.92605499
Atomization free energy at 298.15 K (kcal/mol): -1891.561874582