Molecule SMILES: CC1=CC2OC3C1C23C
Rotational constants A, B, C (GHz): 2.83851, 1.52464, 1.33994
Dipole moment mu (Debye): 1.8101
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1063.2995
Zero-point vibrational energy (Hartree): 0.1589
Internal energy at 0 K (Hartree): -385.858531
Internal energy at 298.15 K (Hartree): -385.850548
Enthalpy at 298.15 K (Hartree): -385.849604
Free energy at 298.15 K (Hartree): -385.8906
Heat capacity at 298.15 K (cal/mol K): 31.627
Atomization energy at 0 K (kcal/mol): -1893.2235184141
Atomization energy at 298.15 K (kcal/mol): -1905.1016362751
Atomization enthalpy at 298.15 K (kcal/mol): -1915.770544293
Atomization free energy at 298.15 K (kcal/mol): -1764.0922063581