Molecule SMILES: C1OC23C=CC(C=C2)C13
Rotational constants A, B, C (GHz): 3.06386, 1.97635, 1.78049
Dipole moment mu (Debye): 1.7574
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 841.2277
Zero-point vibrational energy (Hartree): 0.138207
Internal energy at 0 K (Hartree): -384.604576
Internal energy at 298.15 K (Hartree): -384.598549
Enthalpy at 298.15 K (Hartree): -384.597605
Free energy at 298.15 K (Hartree): -384.634379
Heat capacity at 298.15 K (cal/mol K): 26.732
Atomization energy at 0 K (kcal/mol): -1734.2070902331
Atomization energy at 298.15 K (kcal/mol): -1745.53551021
Atomization enthalpy at 298.15 K (kcal/mol): -1755.018426218
Atomization free energy at 298.15 K (kcal/mol): -1617.024804555