Molecule SMILES: O=C1C=CC23CC12OC3
Rotational constants A, B, C (GHz): 2.83614, 1.88854, 1.49595
Dipole moment mu (Debye): 4.378
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 890.3921
Zero-point vibrational energy (Hartree): 0.113632
Internal energy at 0 K (Hartree): -420.583432
Internal energy at 298.15 K (Hartree): -420.576777
Enthalpy at 298.15 K (Hartree): -420.575833
Free energy at 298.15 K (Hartree): -420.614321
Heat capacity at 298.15 K (cal/mol K): 26.451
Atomization energy at 0 K (kcal/mol): -1584.6058070881
Atomization energy at 298.15 K (kcal/mol): -1593.762418416
Atomization enthalpy at 298.15 K (kcal/mol): -1602.059342414
Atomization free energy at 298.15 K (kcal/mol): -1481.2199342841