Molecule SMILES: CCC1COC(C)OC1
Rotational constants A, B, C (GHz): 3.30025, 1.00618, 0.89963
Dipole moment mu (Debye): 1.8146
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1423.8002
Zero-point vibrational energy (Hartree): 0.20619
Internal energy at 0 K (Hartree): -425.438151
Internal energy at 298.15 K (Hartree): -425.42865
Enthalpy at 298.15 K (Hartree): -425.427706
Free energy at 298.15 K (Hartree): -425.472416
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -2119.5791924031
Atomization energy at 298.15 K (kcal/mol): -2134.058335069
Atomization enthalpy at 298.15 K (kcal/mol): -2147.0992271071
Atomization free energy at 298.15 K (kcal/mol): -1964.827942895