Molecule SMILES: COC(C)CC1CO1
Rotational constants A, B, C (GHz): 3.7264, 1.08742, 0.93969
Dipole moment mu (Debye): 2.8042
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.33
Electronic spatial extent r2 (Bohr^2): 1293.4046
Zero-point vibrational energy (Hartree): 0.174618
Internal energy at 0 K (Hartree): -386.109955
Internal energy at 298.15 K (Hartree): -386.100459
Enthalpy at 298.15 K (Hartree): -386.099515
Free energy at 298.15 K (Hartree): -386.145041
Heat capacity at 298.15 K (cal/mol K): 33.284
Atomization energy at 0 K (kcal/mol): -1817.8239195011
Atomization energy at 298.15 K (kcal/mol): -1829.6399139711
Atomization enthalpy at 298.15 K (kcal/mol): -1840.902445503
Atomization free energy at 298.15 K (kcal/mol): -1686.0859350591