Molecule SMILES: C1CC2COCC3C1C23
Rotational constants A, B, C (GHz): 2.41043, 2.02753, 1.60927
Dipole moment mu (Debye): 1.314
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 951.1413
Zero-point vibrational energy (Hartree): 0.187391
Internal energy at 0 K (Hartree): -387.095351
Internal energy at 298.15 K (Hartree): -387.088474
Enthalpy at 298.15 K (Hartree): -387.08753
Free energy at 298.15 K (Hartree): -387.126304
Heat capacity at 298.15 K (cal/mol K): 29.002
Atomization energy at 0 K (kcal/mol): -2041.48757988
Atomization energy at 298.15 K (kcal/mol): -2055.8368281831
Atomization enthalpy at 298.15 K (kcal/mol): -2067.691728211
Atomization free energy at 298.15 K (kcal/mol): -1898.285006008