Molecule SMILES: O=C1OC23CC12C=CC3
Rotational constants A, B, C (GHz): 3.1527, 1.68741, 1.52257
Dipole moment mu (Debye): 4.3623
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 898.7748
Zero-point vibrational energy (Hartree): 0.113964
Internal energy at 0 K (Hartree): -420.61513
Internal energy at 298.15 K (Hartree): -420.608594
Enthalpy at 298.15 K (Hartree): -420.60765
Free energy at 298.15 K (Hartree): -420.645911
Heat capacity at 298.15 K (cal/mol K): 26.257
Atomization energy at 0 K (kcal/mol): -1604.4965873701
Atomization energy at 298.15 K (kcal/mol): -1613.727872269
Atomization enthalpy at 298.15 K (kcal/mol): -1622.024796267
Atomization free energy at 298.15 K (kcal/mol): -1501.042943594