Molecule SMILES: OC1C2C3OC1C=CC23
Rotational constants A, B, C (GHz): 2.97629, 1.85908, 1.6559
Dipole moment mu (Debye): 1.5113
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 872.9491
Zero-point vibrational energy (Hartree): 0.138847
Internal energy at 0 K (Hartree): -421.821128
Internal energy at 298.15 K (Hartree): -421.814676
Enthalpy at 298.15 K (Hartree): -421.813732
Free energy at 298.15 K (Hartree): -421.851523
Heat capacity at 298.15 K (cal/mol K): 27.466
Atomization energy at 0 K (kcal/mol): -1733.419566438
Atomization energy at 298.15 K (kcal/mol): -1744.4806675811
Atomization enthalpy at 298.15 K (kcal/mol): -1753.963583589
Atomization free energy at 298.15 K (kcal/mol): -1616.352742416