Molecule SMILES: CCC1OC1(C)COC
Rotational constants A, B, C (GHz): 3.33585, 0.77479, 0.73648
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 1713.4838
Zero-point vibrational energy (Hartree): 0.202208
Internal energy at 0 K (Hartree): -425.407242
Internal energy at 298.15 K (Hartree): -425.396087
Enthalpy at 298.15 K (Hartree): -425.395143
Free energy at 298.15 K (Hartree): -425.444262
Heat capacity at 298.15 K (cal/mol K): 39.291
Atomization energy at 0 K (kcal/mol): -2100.1835167221
Atomization energy at 298.15 K (kcal/mol): -2113.6247595021
Atomization enthalpy at 298.15 K (kcal/mol): -2126.66565154
Atomization free energy at 298.15 K (kcal/mol): -1947.161054509