Molecule SMILES: C1C=CC(=CCO1)C=O
Rotational constants A, B, C (GHz): 3.37522, 1.1811, 0.90056
Dipole moment mu (Debye): 3.1741
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1246.2188
Zero-point vibrational energy (Hartree): 0.136345
Internal energy at 0 K (Hartree): -421.839287
Internal energy at 298.15 K (Hartree): -421.83127
Enthalpy at 298.15 K (Hartree): -421.830326
Free energy at 298.15 K (Hartree): -421.872891
Heat capacity at 298.15 K (cal/mol K): 29.643
Atomization energy at 0 K (kcal/mol): -1744.8145023691
Atomization energy at 298.15 K (kcal/mol): -1754.893551927
Atomization enthalpy at 298.15 K (kcal/mol): -1764.376467935
Atomization free energy at 298.15 K (kcal/mol): -1629.7613547281