Molecule SMILES: CC#CCN=COC=O
Rotational constants A, B, C (GHz): 4.94948, 0.58796, 0.53054
Dipole moment mu (Debye): 4.4759
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1985.8412
Zero-point vibrational energy (Hartree): 0.120795
Internal energy at 0 K (Hartree): -437.878744
Internal energy at 298.15 K (Hartree): -437.868457
Enthalpy at 298.15 K (Hartree): -437.867513
Free energy at 298.15 K (Hartree): -437.916765
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1620.969953638
Atomization energy at 298.15 K (kcal/mol): -1628.735377513
Atomization enthalpy at 298.15 K (kcal/mol): -1637.625297516
Atomization free energy at 298.15 K (kcal/mol): -1515.065887217