Molecule SMILES: COC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 3.95808, 1.09709, 0.92717
Dipole moment mu (Debye): 2.7447
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1277.2673
Zero-point vibrational energy (Hartree): 0.159469
Internal energy at 0 K (Hartree): -423.000677
Internal energy at 298.15 K (Hartree): -422.99237
Enthalpy at 298.15 K (Hartree): -422.991426
Free energy at 298.15 K (Hartree): -423.03391
Heat capacity at 298.15 K (cal/mol K): 31.384
Atomization energy at 0 K (kcal/mol): -1845.7455599651
Atomization energy at 298.15 K (kcal/mol): -1857.419737401
Atomization enthalpy at 298.15 K (kcal/mol): -1868.088645419
Atomization free energy at 298.15 K (kcal/mol): -1717.0886447131