Molecule SMILES: OC1C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.87564, 2.44456, 1.9119
Dipole moment mu (Debye): 2.502
Isotropic polarizability alpha (Bohr^3): 63.87
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 761.3436
Zero-point vibrational energy (Hartree): 0.131686
Internal energy at 0 K (Hartree): -383.722246
Internal energy at 298.15 K (Hartree): -383.715409
Enthalpy at 298.15 K (Hartree): -383.714465
Free energy at 298.15 K (Hartree): -383.752829
Heat capacity at 298.15 K (cal/mol K): 27.334
Atomization energy at 0 K (kcal/mol): -1575.218272448
Atomization energy at 298.15 K (kcal/mol): -1585.148602373
Atomization enthalpy at 298.15 K (kcal/mol): -1594.039149885
Atomization free energy at 298.15 K (kcal/mol): -1467.3965385231