Molecule SMILES: OC1C2C=CC(O)C12O
Rotational constants A, B, C (GHz): 1.92605, 1.85382, 1.66955
Dipole moment mu (Debye): 1.767
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 949.8245
Zero-point vibrational energy (Hartree): 0.135552
Internal energy at 0 K (Hartree): -458.938305
Internal energy at 298.15 K (Hartree): -458.930135
Enthalpy at 298.15 K (Hartree): -458.929191
Free energy at 298.15 K (Hartree): -458.970359
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1670.2733357681
Atomization energy at 298.15 K (kcal/mol): -1680.2557489401
Atomization enthalpy at 298.15 K (kcal/mol): -1689.7386649481
Atomization free energy at 298.15 K (kcal/mol): -1553.991525505