Molecule SMILES: CCC1(O)C2COC12
Rotational constants A, B, C (GHz): 3.39174, 1.75004, 1.43753
Dipole moment mu (Debye): 0.5803
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 934.1058
Zero-point vibrational energy (Hartree): 0.152644
Internal energy at 0 K (Hartree): -384.88802
Internal energy at 298.15 K (Hartree): -384.880023
Enthalpy at 298.15 K (Hartree): -384.879079
Free energy at 298.15 K (Hartree): -384.92015
Heat capacity at 298.15 K (cal/mol K): 30.494
Atomization energy at 0 K (kcal/mol): -1678.9003295
Atomization energy at 298.15 K (kcal/mol): -1689.879854473
Atomization enthalpy at 298.15 K (kcal/mol): -1699.956393995
Atomization free energy at 298.15 K (kcal/mol): -1558.678390226