Molecule SMILES: CC1=CCC2C3OC1C23
Rotational constants A, B, C (GHz): 2.96276, 1.70559, 1.31639
Dipole moment mu (Debye): 1.623
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1019.7017
Zero-point vibrational energy (Hartree): 0.160787
Internal energy at 0 K (Hartree): -385.862872
Internal energy at 298.15 K (Hartree): -385.855529
Enthalpy at 298.15 K (Hartree): -385.854585
Free energy at 298.15 K (Hartree): -385.894364
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1895.947534983
Atomization energy at 298.15 K (kcal/mol): -1908.2272586041
Atomization enthalpy at 298.15 K (kcal/mol): -1918.896166622
Atomization free energy at 298.15 K (kcal/mol): -1766.4541502341