Molecule SMILES: CC1COC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.79102, 1.68707, 1.33842
Dipole moment mu (Debye): 1.473
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1041.9721
Zero-point vibrational energy (Hartree): 0.184904
Internal energy at 0 K (Hartree): -387.017157
Internal energy at 298.15 K (Hartree): -387.009704
Enthalpy at 298.15 K (Hartree): -387.00876
Free energy at 298.15 K (Hartree): -387.048682
Heat capacity at 298.15 K (cal/mol K): 30.923
Atomization energy at 0 K (kcal/mol): -1992.420141134
Atomization energy at 298.15 K (kcal/mol): -2006.407944253
Atomization enthalpy at 298.15 K (kcal/mol): -2018.262844281
Atomization free energy at 298.15 K (kcal/mol): -1849.57650241