Molecule SMILES: C1C=CC=CCOCO1
Rotational constants A, B, C (GHz): 2.21748, 1.7949, 1.13974
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1090.9001
Zero-point vibrational energy (Hartree): 0.160998
Internal energy at 0 K (Hartree): -423.005416
Internal energy at 298.15 K (Hartree): -422.99744
Enthalpy at 298.15 K (Hartree): -422.996496
Free energy at 298.15 K (Hartree): -423.037784
Heat capacity at 298.15 K (cal/mol K): 30.942
Atomization energy at 0 K (kcal/mol): -1848.7193251161
Atomization energy at 298.15 K (kcal/mol): -1860.6012080311
Atomization enthalpy at 298.15 K (kcal/mol): -1871.270116049
Atomization free energy at 298.15 K (kcal/mol): -1719.5196145791