Molecule SMILES: C1OC11C=CC=CC=C1
Rotational constants A, B, C (GHz): 3.2718, 1.42602, 1.06341
Dipole moment mu (Debye): 1.8068
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1478
Electronic spatial extent r2 (Bohr^2): 1115.5657
Zero-point vibrational energy (Hartree): 0.137749
Internal energy at 0 K (Hartree): -384.685022
Internal energy at 298.15 K (Hartree): -384.677675
Enthalpy at 298.15 K (Hartree): -384.676731
Free energy at 298.15 K (Hartree): -384.717749
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1784.6876792471
Atomization energy at 298.15 K (kcal/mol): -1795.1877873441
Atomization enthalpy at 298.15 K (kcal/mol): -1804.670703352
Atomization free energy at 298.15 K (kcal/mol): -1669.3402298851