Molecule SMILES: CCC1(C)OC(C)C1O
Rotational constants A, B, C (GHz): 2.18594, 1.23569, 1.18529
Dipole moment mu (Debye): 0.4516
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1272.3828
Zero-point vibrational energy (Hartree): 0.203023
Internal energy at 0 K (Hartree): -425.424292
Internal energy at 298.15 K (Hartree): -425.413659
Enthalpy at 298.15 K (Hartree): -425.412715
Free energy at 298.15 K (Hartree): -425.459741
Heat capacity at 298.15 K (cal/mol K): 39.582
Atomization energy at 0 K (kcal/mol): -2110.8825451721
Atomization energy at 298.15 K (kcal/mol): -2124.65134765
Atomization enthalpy at 298.15 K (kcal/mol): -2137.692239688
Atomization free energy at 298.15 K (kcal/mol): -1956.87426632