Molecule SMILES: O=CC#CC1COC1=O
Rotational constants A, B, C (GHz): 4.14582, 0.73039, 0.66158
Dipole moment mu (Debye): 3.0535
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0764
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1587.2701
Zero-point vibrational energy (Hartree): 0.087621
Internal energy at 0 K (Hartree): -456.555497
Internal energy at 298.15 K (Hartree): -456.547036
Enthalpy at 298.15 K (Hartree): -456.546092
Free energy at 298.15 K (Hartree): -456.590705
Heat capacity at 298.15 K (cal/mol K): 28.112
Atomization energy at 0 K (kcal/mol): -1430.7431103241
Atomization energy at 298.15 K (kcal/mol): -1436.9887074011
Atomization enthalpy at 298.15 K (kcal/mol): -1444.099639389
Atomization free energy at 298.15 K (kcal/mol): -1343.182386991