Molecule SMILES: CC1COC23CC12CC3
Rotational constants A, B, C (GHz): 2.71834, 1.64841, 1.33846
Dipole moment mu (Debye): 1.3939
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1058.2365
Zero-point vibrational energy (Hartree): 0.183785
Internal energy at 0 K (Hartree): -387.052326
Internal energy at 298.15 K (Hartree): -387.04441
Enthalpy at 298.15 K (Hartree): -387.043466
Free energy at 298.15 K (Hartree): -387.084243
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -2014.489005155
Atomization energy at 298.15 K (kcal/mol): -2028.1862716071
Atomization enthalpy at 298.15 K (kcal/mol): -2040.041171635
Atomization free energy at 298.15 K (kcal/mol): -1871.891349959