Molecule SMILES: COCC1=CC2CC1O2
Rotational constants A, B, C (GHz): 5.04007, 0.87152, 0.84029
Dipole moment mu (Debye): 2.1607
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1437.0759
Zero-point vibrational energy (Hartree): 0.158838
Internal energy at 0 K (Hartree): -422.960353
Internal energy at 298.15 K (Hartree): -422.95201
Enthalpy at 298.15 K (Hartree): -422.951066
Free energy at 298.15 K (Hartree): -422.994074
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1820.4418870491
Atomization energy at 298.15 K (kcal/mol): -1832.0934741611
Atomization enthalpy at 298.15 K (kcal/mol): -1842.762382179
Atomization free energy at 298.15 K (kcal/mol): -1692.091196189