Molecule SMILES: OC12COC1C1CC2O1
Rotational constants A, B, C (GHz): 2.60997, 2.06628, 1.56411
Dipole moment mu (Debye): 1.1743
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 881.3886
Zero-point vibrational energy (Hartree): 0.137503
Internal energy at 0 K (Hartree): -458.907117
Internal energy at 298.15 K (Hartree): -458.900452
Enthalpy at 298.15 K (Hartree): -458.899508
Free energy at 298.15 K (Hartree): -458.937781
Heat capacity at 298.15 K (cal/mol K): 27.759
Atomization energy at 0 K (kcal/mol): -1650.7025850761
Atomization energy at 298.15 K (kcal/mol): -1661.629399293
Atomization enthalpy at 298.15 K (kcal/mol): -1671.112315301
Atomization free energy at 298.15 K (kcal/mol): -1533.548537303