Molecule SMILES: C1C=CC23OC12CC=C3
Rotational constants A, B, C (GHz): 3.36054, 1.79665, 1.48323
Dipole moment mu (Debye): 1.9113
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 914.9558
Zero-point vibrational energy (Hartree): 0.137615
Internal energy at 0 K (Hartree): -384.681842
Internal energy at 298.15 K (Hartree): -384.675314
Enthalpy at 298.15 K (Hartree): -384.67437
Free energy at 298.15 K (Hartree): -384.71225
Heat capacity at 298.15 K (cal/mol K): 27.56
Atomization energy at 0 K (kcal/mol): -1782.6922006271
Atomization energy at 298.15 K (kcal/mol): -1793.7062385951
Atomization enthalpy at 298.15 K (kcal/mol): -1803.189154603
Atomization free energy at 298.15 K (kcal/mol): -1665.889557894