Molecule SMILES: COC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.92869, 1.58554, 1.53704
Dipole moment mu (Debye): 2.6446
Isotropic polarizability alpha (Bohr^3): 65.3
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 880.1394
Zero-point vibrational energy (Hartree): 0.130273
Internal energy at 0 K (Hartree): -383.670773
Internal energy at 298.15 K (Hartree): -383.663867
Enthalpy at 298.15 K (Hartree): -383.662923
Free energy at 298.15 K (Hartree): -383.702042
Heat capacity at 298.15 K (cal/mol K): 26.275
Atomization energy at 0 K (kcal/mol): -1542.918501691
Atomization energy at 298.15 K (kcal/mol): -1552.805533495
Atomization enthalpy at 298.15 K (kcal/mol): -1561.696081007
Atomization free energy at 298.15 K (kcal/mol): -1435.5272389401