Molecule SMILES: COC1OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.81396, 1.37791, 1.23338
Dipole moment mu (Debye): 1.0705
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1069.4495
Zero-point vibrational energy (Hartree): 0.160542
Internal energy at 0 K (Hartree): -422.987609
Internal energy at 298.15 K (Hartree): -422.98008
Enthalpy at 298.15 K (Hartree): -422.979136
Free energy at 298.15 K (Hartree): -423.019719
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1837.5452723531
Atomization energy at 298.15 K (kcal/mol): -1849.707651791
Atomization enthalpy at 298.15 K (kcal/mol): -1860.376559809
Atomization free energy at 298.15 K (kcal/mol): -1708.183664494