Molecule SMILES: O=CC1=CC2COC1O2
Rotational constants A, B, C (GHz): 3.61625, 1.37848, 1.26
Dipole moment mu (Debye): 4.1703
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1846
Electronic spatial extent r2 (Bohr^2): 999.6323
Zero-point vibrational energy (Hartree): 0.113722
Internal energy at 0 K (Hartree): -457.759089
Internal energy at 298.15 K (Hartree): -457.752279
Enthalpy at 298.15 K (Hartree): -457.751335
Free energy at 298.15 K (Hartree): -457.790617
Heat capacity at 298.15 K (cal/mol K): 26.069
Atomization energy at 0 K (kcal/mol): -1558.1563027381
Atomization energy at 298.15 K (kcal/mol): -1567.2150226621
Atomization enthalpy at 298.15 K (kcal/mol): -1575.51194666
Atomization free energy at 298.15 K (kcal/mol): -1454.9153845131