Molecule SMILES: C1COC(=O)C=C1CO
Rotational constants A, B, C (GHz): 2.78971, 1.21315, 0.87104
Dipole moment mu (Debye): 6.5863
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1278.5942
Zero-point vibrational energy (Hartree): 0.136178
Internal energy at 0 K (Hartree): -459.003316
Internal energy at 298.15 K (Hartree): -458.994824
Enthalpy at 298.15 K (Hartree): -458.99388
Free energy at 298.15 K (Hartree): -459.036862
Heat capacity at 298.15 K (cal/mol K): 30.939
Atomization energy at 0 K (kcal/mol): -1711.0683233671
Atomization energy at 298.15 K (kcal/mol): -1720.848678641
Atomization enthalpy at 298.15 K (kcal/mol): -1730.331594649
Atomization free energy at 298.15 K (kcal/mol): -1595.722756532