Molecule SMILES: COC1OCC(C=O)=C1
Rotational constants A, B, C (GHz): 4.85906, 0.88313, 0.81073
Dipole moment mu (Debye): 2.7358
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0712
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 1407.0893
Zero-point vibrational energy (Hartree): 0.13457
Internal energy at 0 K (Hartree): -458.969548
Internal energy at 298.15 K (Hartree): -458.960713
Enthalpy at 298.15 K (Hartree): -458.959769
Free energy at 298.15 K (Hartree): -459.003822
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1689.8785994551
Atomization energy at 298.15 K (kcal/mol): -1699.443719142
Atomization enthalpy at 298.15 K (kcal/mol): -1708.92663515
Atomization free energy at 298.15 K (kcal/mol): -1574.9898591721