Molecule SMILES: C1C=C2C=CC3OC1C23
Rotational constants A, B, C (GHz): 3.06786, 2.17538, 1.54897
Dipole moment mu (Debye): 1.2487
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 862.7298
Zero-point vibrational energy (Hartree): 0.138975
Internal energy at 0 K (Hartree): -384.664329
Internal energy at 298.15 K (Hartree): -384.658254
Enthalpy at 298.15 K (Hartree): -384.65731
Free energy at 298.15 K (Hartree): -384.694359
Heat capacity at 298.15 K (cal/mol K): 25.943
Atomization energy at 0 K (kcal/mol): -1771.7026355101
Atomization energy at 298.15 K (kcal/mol): -1783.0009350551
Atomization enthalpy at 298.15 K (kcal/mol): -1792.483851063
Atomization free energy at 298.15 K (kcal/mol): -1654.6627943751