Molecule SMILES: C1OC11C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.45194, 1.68613, 1.48081
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 918.7621
Zero-point vibrational energy (Hartree): 0.137295
Internal energy at 0 K (Hartree): -384.62979
Internal energy at 298.15 K (Hartree): -384.623328
Enthalpy at 298.15 K (Hartree): -384.622384
Free energy at 298.15 K (Hartree): -384.660328
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1750.0291021591
Atomization energy at 298.15 K (kcal/mol): -1761.0845557211
Atomization enthalpy at 298.15 K (kcal/mol): -1770.567471729
Atomization free energy at 298.15 K (kcal/mol): -1633.308035596