Molecule SMILES: OC1C2C=CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.28147, 2.07013, 1.65992
Dipole moment mu (Debye): 2.039
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 895.0997
Zero-point vibrational energy (Hartree): 0.136214
Internal energy at 0 K (Hartree): -421.805348
Internal energy at 298.15 K (Hartree): -421.797916
Enthalpy at 298.15 K (Hartree): -421.796972
Free energy at 298.15 K (Hartree): -421.83645
Heat capacity at 298.15 K (cal/mol K): 30.882
Atomization energy at 0 K (kcal/mol): -1723.5174744181
Atomization energy at 298.15 K (kcal/mol): -1733.963616741
Atomization enthalpy at 298.15 K (kcal/mol): -1743.446532749
Atomization free energy at 298.15 K (kcal/mol): -1606.8942992591