Molecule SMILES: C1C=CC2C=CCOC12
Rotational constants A, B, C (GHz): 3.34403, 1.54895, 1.1155
Dipole moment mu (Debye): 0.9797
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1083.8565
Zero-point vibrational energy (Hartree): 0.161939
Internal energy at 0 K (Hartree): -385.893695
Internal energy at 298.15 K (Hartree): -385.886651
Enthalpy at 298.15 K (Hartree): -385.885707
Free energy at 298.15 K (Hartree): -385.9249
Heat capacity at 298.15 K (cal/mol K): 28.988
Atomization energy at 0 K (kcal/mol): -1915.28924489
Atomization energy at 298.15 K (kcal/mol): -1927.7565937021
Atomization enthalpy at 298.15 K (kcal/mol): -1938.42550172
Atomization free energy at 298.15 K (kcal/mol): -1785.6157650581