Molecule SMILES: C1OC1C12CC=CC1O2
Rotational constants A, B, C (GHz): 3.68236, 1.29603, 1.14525
Dipole moment mu (Debye): 0.5516
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1087.7616
Zero-point vibrational energy (Hartree): 0.135948
Internal energy at 0 K (Hartree): -421.787025
Internal energy at 298.15 K (Hartree): -421.779609
Enthalpy at 298.15 K (Hartree): -421.778665
Free energy at 298.15 K (Hartree): -421.819188
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1712.0196270111
Atomization energy at 298.15 K (kcal/mol): -1722.475809478
Atomization enthalpy at 298.15 K (kcal/mol): -1731.958725486
Atomization free energy at 298.15 K (kcal/mol): -1596.062238901