Molecule SMILES: COC12CC3C1COC23
Rotational constants A, B, C (GHz): 2.79312, 1.6389, 1.37067
Dipole moment mu (Debye): 1.4967
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3214
Electronic spatial extent r2 (Bohr^2): 1016.7843
Zero-point vibrational energy (Hartree): 0.160158
Internal energy at 0 K (Hartree): -422.972406
Internal energy at 298.15 K (Hartree): -422.964779
Enthalpy at 298.15 K (Hartree): -422.963835
Free energy at 298.15 K (Hartree): -423.004722
Heat capacity at 298.15 K (cal/mol K): 29.713
Atomization energy at 0 K (kcal/mol): -1828.005253026
Atomization energy at 298.15 K (kcal/mol): -1840.1061365821
Atomization enthalpy at 298.15 K (kcal/mol): -1850.7750446
Atomization free energy at 298.15 K (kcal/mol): -1698.7729120211