Molecule SMILES: c1coc2c1OCC=C2
Rotational constants A, B, C (GHz): 3.72364, 1.65721, 1.17014
Dipole moment mu (Debye): 0.4514
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.1869
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 984.3349
Zero-point vibrational energy (Hartree): 0.115202
Internal energy at 0 K (Hartree): -420.652733
Internal energy at 298.15 K (Hartree): -420.64622
Enthalpy at 298.15 K (Hartree): -420.645276
Free energy at 298.15 K (Hartree): -420.68358
Heat capacity at 298.15 K (cal/mol K): 25.963
Atomization energy at 0 K (kcal/mol): -1628.0928082971
Atomization energy at 298.15 K (kcal/mol): -1637.338525903
Atomization enthalpy at 298.15 K (kcal/mol): -1645.635449901
Atomization free energy at 298.15 K (kcal/mol): -1524.6805801151