Molecule SMILES: C1OC2CC=CC1O2
Rotational constants A, B, C (GHz): 3.27124, 2.67148, 2.12806
Dipole moment mu (Debye): 1.2822
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 710.3673
Zero-point vibrational energy (Hartree): 0.133706
Internal energy at 0 K (Hartree): -383.750621
Internal energy at 298.15 K (Hartree): -383.744773
Enthalpy at 298.15 K (Hartree): -383.743829
Free energy at 298.15 K (Hartree): -383.780314
Heat capacity at 298.15 K (cal/mol K): 23.79
Atomization energy at 0 K (kcal/mol): -1593.0238403231
Atomization energy at 298.15 K (kcal/mol): -1603.5747766491
Atomization enthalpy at 298.15 K (kcal/mol): -1612.465324161
Atomization free energy at 298.15 K (kcal/mol): -1484.643623388