Molecule SMILES: OC1COC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.81647, 1.77074, 1.39329
Dipole moment mu (Debye): 1.6462
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 975.4217
Zero-point vibrational energy (Hartree): 0.161023
Internal energy at 0 K (Hartree): -422.942965
Internal energy at 298.15 K (Hartree): -422.935696
Enthalpy at 298.15 K (Hartree): -422.934751
Free energy at 298.15 K (Hartree): -422.974611
Heat capacity at 298.15 K (cal/mol K): 29.72
Atomization energy at 0 K (kcal/mol): -1809.5307605571
Atomization energy at 298.15 K (kcal/mol): -1821.856292335
Atomization enthalpy at 298.15 K (kcal/mol): -1832.524572844
Atomization free energy at 298.15 K (kcal/mol): -1679.877988522