Molecule SMILES: CCC1(C)OC1C(C)O
Rotational constants A, B, C (GHz): 2.7062, 1.08964, 0.88949
Dipole moment mu (Debye): 2.0115
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1434.2565
Zero-point vibrational energy (Hartree): 0.202891
Internal energy at 0 K (Hartree): -425.422264
Internal energy at 298.15 K (Hartree): -425.411528
Enthalpy at 298.15 K (Hartree): -425.410583
Free energy at 298.15 K (Hartree): -425.458099
Heat capacity at 298.15 K (cal/mol K): 39.769
Atomization energy at 0 K (kcal/mol): -2109.6099569201
Atomization energy at 298.15 K (kcal/mol): -2123.314125971
Atomization enthalpy at 298.15 K (kcal/mol): -2136.3543905
Atomization free energy at 298.15 K (kcal/mol): -1955.843896542