Molecule SMILES: CC1=CCC2OC3C2C13
Rotational constants A, B, C (GHz): 2.87867, 1.7382, 1.33268
Dipole moment mu (Debye): 1.5686
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1013.3805
Zero-point vibrational energy (Hartree): 0.160903
Internal energy at 0 K (Hartree): -385.868388
Internal energy at 298.15 K (Hartree): -385.86115
Enthalpy at 298.15 K (Hartree): -385.860206
Free energy at 298.15 K (Hartree): -385.89971
Heat capacity at 298.15 K (cal/mol K): 29.601
Atomization energy at 0 K (kcal/mol): -1899.408874627
Atomization energy at 298.15 K (kcal/mol): -1911.7544866931
Atomization enthalpy at 298.15 K (kcal/mol): -1922.423394711
Atomization free energy at 298.15 K (kcal/mol): -1769.8088133481