Molecule SMILES: COC(C)CC1OC1C
Rotational constants A, B, C (GHz): 3.20987, 0.81357, 0.71079
Dipole moment mu (Debye): 1.1106
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1698.6086
Zero-point vibrational energy (Hartree): 0.202457
Internal energy at 0 K (Hartree): -425.405713
Internal energy at 298.15 K (Hartree): -425.394714
Enthalpy at 298.15 K (Hartree): -425.393769
Free energy at 298.15 K (Hartree): -425.442854
Heat capacity at 298.15 K (cal/mol K): 38.983
Atomization energy at 0 K (kcal/mol): -2099.2240554611
Atomization energy at 298.15 K (kcal/mol): -2112.7631896451
Atomization enthalpy at 298.15 K (kcal/mol): -2125.8034541741
Atomization free energy at 298.15 K (kcal/mol): -1946.2775218371