Molecule SMILES: O=C1COC(O1)C1CC1
Rotational constants A, B, C (GHz): 2.99278, 1.34909, 1.13801
Dipole moment mu (Debye): 2.8288
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1104.2285
Zero-point vibrational energy (Hartree): 0.136346
Internal energy at 0 K (Hartree): -458.986839
Internal energy at 298.15 K (Hartree): -458.978915
Enthalpy at 298.15 K (Hartree): -458.97797
Free energy at 298.15 K (Hartree): -459.020279
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1700.728857574
Atomization energy at 298.15 K (kcal/mol): -1710.86563796
Atomization enthalpy at 298.15 K (kcal/mol): -1720.347926459
Atomization free energy at 298.15 K (kcal/mol): -1585.316774785