Molecule SMILES: CC1=CC(O)C=CCC1
Rotational constants A, B, C (GHz): 2.31449, 1.46561, 1.09429
Dipole moment mu (Debye): 1.1795
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1207.6834
Zero-point vibrational energy (Hartree): 0.183013
Internal energy at 0 K (Hartree): -387.095501
Internal energy at 298.15 K (Hartree): -387.086462
Enthalpy at 298.15 K (Hartree): -387.085518
Free energy at 298.15 K (Hartree): -387.128861
Heat capacity at 298.15 K (cal/mol K): 35.018
Atomization energy at 0 K (kcal/mol): -2041.5817062301
Atomization energy at 298.15 K (kcal/mol): -2054.574280075
Atomization enthalpy at 298.15 K (kcal/mol): -2066.429180103
Atomization free energy at 298.15 K (kcal/mol): -1899.889546521