Molecule SMILES: CC1CC2COCOC12
Rotational constants A, B, C (GHz): 2.95784, 1.45868, 1.16867
Dipole moment mu (Debye): 1.7437
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1127.4828
Zero-point vibrational energy (Hartree): 0.184671
Internal energy at 0 K (Hartree): -424.221364
Internal energy at 298.15 K (Hartree): -424.213381
Enthalpy at 298.15 K (Hartree): -424.212437
Free energy at 298.15 K (Hartree): -424.253675
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -1983.8860187341
Atomization energy at 298.15 K (kcal/mol): -1997.5406145741
Atomization enthalpy at 298.15 K (kcal/mol): -2009.3955146021
Atomization free energy at 298.15 K (kcal/mol): -1841.279578412