Molecule SMILES: C1OC1C1=CC2CC1O2
Rotational constants A, B, C (GHz): 4.11908, 1.16915, 1.12475
Dipole moment mu (Debye): 3.2585
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1122.0096
Zero-point vibrational energy (Hartree): 0.136624
Internal energy at 0 K (Hartree): -421.748447
Internal energy at 298.15 K (Hartree): -421.741327
Enthalpy at 298.15 K (Hartree): -421.740382
Free energy at 298.15 K (Hartree): -421.780511
Heat capacity at 298.15 K (cal/mol K): 27.808
Atomization energy at 0 K (kcal/mol): -1687.8115848091
Atomization energy at 298.15 K (kcal/mol): -1698.45350994
Atomization enthalpy at 298.15 K (kcal/mol): -1707.935798439
Atomization free energy at 298.15 K (kcal/mol): -1571.792073308