Molecule SMILES: CCC12OC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.69453, 1.53768, 1.25374
Dipole moment mu (Debye): 2.1706
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1056.5137
Zero-point vibrational energy (Hartree): 0.134813
Internal energy at 0 K (Hartree): -421.805804
Internal energy at 298.15 K (Hartree): -421.797711
Enthalpy at 298.15 K (Hartree): -421.796767
Free energy at 298.15 K (Hartree): -421.838673
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1723.8036185221
Atomization energy at 298.15 K (kcal/mol): -1733.834977396
Atomization enthalpy at 298.15 K (kcal/mol): -1743.317893404
Atomization free energy at 298.15 K (kcal/mol): -1608.289251766