Molecule SMILES: C1OC1C1=CC=CC=C1
Rotational constants A, B, C (GHz): 4.37263, 1.12092, 0.94841
Dipole moment mu (Debye): 1.6412
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1221.2382
Zero-point vibrational energy (Hartree): 0.13843
Internal energy at 0 K (Hartree): -384.735
Internal energy at 298.15 K (Hartree): -384.727789
Enthalpy at 298.15 K (Hartree): -384.726845
Free energy at 298.15 K (Hartree): -384.767127
Heat capacity at 298.15 K (cal/mol K): 27.937
Atomization energy at 0 K (kcal/mol): -1816.0493240491
Atomization energy at 298.15 K (kcal/mol): -1826.63477337
Atomization enthalpy at 298.15 K (kcal/mol): -1836.117689378
Atomization free energy at 298.15 K (kcal/mol): -1700.325369287