Molecule SMILES: C1OC11C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.99851, 1.5851, 1.564
Dipole moment mu (Debye): 2.8714
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 938.9371
Zero-point vibrational energy (Hartree): 0.136905
Internal energy at 0 K (Hartree): -421.777624
Internal energy at 298.15 K (Hartree): -421.770768
Enthalpy at 298.15 K (Hartree): -421.769824
Free energy at 298.15 K (Hartree): -421.808604
Heat capacity at 298.15 K (cal/mol K): 27.904
Atomization energy at 0 K (kcal/mol): -1706.1204149021
Atomization energy at 298.15 K (kcal/mol): -1716.9280024091
Atomization enthalpy at 298.15 K (kcal/mol): -1726.410918417
Atomization free energy at 298.15 K (kcal/mol): -1589.420683645