Molecule SMILES: CCC1OC(C)C1(C)O
Rotational constants A, B, C (GHz): 2.20579, 1.22373, 1.00969
Dipole moment mu (Debye): 2.2695
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1352.7758
Zero-point vibrational energy (Hartree): 0.202703
Internal energy at 0 K (Hartree): -425.424381
Internal energy at 298.15 K (Hartree): -425.413699
Enthalpy at 298.15 K (Hartree): -425.412755
Free energy at 298.15 K (Hartree): -425.459773
Heat capacity at 298.15 K (cal/mol K): 39.708
Atomization energy at 0 K (kcal/mol): -2110.9383934731
Atomization energy at 298.15 K (kcal/mol): -2124.67644801
Atomization enthalpy at 298.15 K (kcal/mol): -2137.717340048
Atomization free energy at 298.15 K (kcal/mol): -1956.894346608