Molecule SMILES: COC1CCOCC=C1
Rotational constants A, B, C (GHz): 3.12882, 1.11315, 0.88273
Dipole moment mu (Debye): 1.7861
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1355.1425
Zero-point vibrational energy (Hartree): 0.182779
Internal energy at 0 K (Hartree): -424.209574
Internal energy at 298.15 K (Hartree): -424.200574
Enthalpy at 298.15 K (Hartree): -424.19963
Free energy at 298.15 K (Hartree): -424.243706
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1976.487687624
Atomization energy at 298.15 K (kcal/mol): -1989.504106811
Atomization enthalpy at 298.15 K (kcal/mol): -2001.359006839
Atomization free energy at 298.15 K (kcal/mol): -1835.023941191