Molecule SMILES: O=C1CC2COC(C2)O1
Rotational constants A, B, C (GHz): 2.99914, 1.63145, 1.42391
Dipole moment mu (Debye): 4.8269
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 950.2923
Zero-point vibrational energy (Hartree): 0.138933
Internal energy at 0 K (Hartree): -459.018865
Internal energy at 298.15 K (Hartree): -459.012048
Enthalpy at 298.15 K (Hartree): -459.011104
Free energy at 298.15 K (Hartree): -459.050359
Heat capacity at 298.15 K (cal/mol K): 26.953
Atomization energy at 0 K (kcal/mol): -1720.8254608081
Atomization energy at 298.15 K (kcal/mol): -1731.6568936571
Atomization enthalpy at 298.15 K (kcal/mol): -1741.139809665
Atomization free energy at 298.15 K (kcal/mol): -1604.192245505