Molecule SMILES: C1OCC2C=CC3C1C23
Rotational constants A, B, C (GHz): 2.79632, 1.95229, 1.55947
Dipole moment mu (Debye): 1.2768
Isotropic polarizability alpha (Bohr^3): 78.1
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 915.2769
Zero-point vibrational energy (Hartree): 0.163329
Internal energy at 0 K (Hartree): -385.882584
Internal energy at 298.15 K (Hartree): -385.876015
Enthalpy at 298.15 K (Hartree): -385.875071
Free energy at 298.15 K (Hartree): -385.913236
Heat capacity at 298.15 K (cal/mol K): 27.684
Atomization energy at 0 K (kcal/mol): -1908.3169923911
Atomization energy at 298.15 K (kcal/mol): -1921.082407978
Atomization enthalpy at 298.15 K (kcal/mol): -1931.751315996
Atomization free energy at 298.15 K (kcal/mol): -1778.2965000821