Molecule SMILES: C1OC2CC=CC1CO2
Rotational constants A, B, C (GHz): 2.21216, 2.06654, 1.78013
Dipole moment mu (Debye): 1.729
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0174
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 911.0789
Zero-point vibrational energy (Hartree): 0.162867
Internal energy at 0 K (Hartree): -423.033349
Internal energy at 298.15 K (Hartree): -423.026291
Enthalpy at 298.15 K (Hartree): -423.025347
Free energy at 298.15 K (Hartree): -423.064693
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1866.2475340131
Atomization energy at 298.15 K (kcal/mol): -1878.7054701901
Atomization enthalpy at 298.15 K (kcal/mol): -1889.374378208
Atomization free energy at 298.15 K (kcal/mol): -1736.40525426