Molecule SMILES: CC12OC3C4OC3C1C24
Rotational constants A, B, C (GHz): 3.94186, 1.71334, 1.57016
Dipole moment mu (Debye): 1.4122
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 884.4971
Zero-point vibrational energy (Hartree): 0.137923
Internal energy at 0 K (Hartree): -421.795907
Internal energy at 298.15 K (Hartree): -421.78967
Enthalpy at 298.15 K (Hartree): -421.788726
Free energy at 298.15 K (Hartree): -421.826191
Heat capacity at 298.15 K (cal/mol K): 26.412
Atomization energy at 0 K (kcal/mol): -1717.5931619491
Atomization energy at 298.15 K (kcal/mol): -1728.789177527
Atomization enthalpy at 298.15 K (kcal/mol): -1738.272093535
Atomization free energy at 298.15 K (kcal/mol): -1600.4566844281