Molecule SMILES: O=COCC(C#C)C#N
Rotational constants A, B, C (GHz): 3.23015, 0.94005, 0.761
Dipole moment mu (Debye): 5.4662
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1396.9051
Zero-point vibrational energy (Hartree): 0.098065
Internal energy at 0 K (Hartree): -436.67237
Internal energy at 298.15 K (Hartree): -436.663072
Enthalpy at 298.15 K (Hartree): -436.662128
Free energy at 298.15 K (Hartree): -436.707663
Heat capacity at 298.15 K (cal/mol K): 31.556
Atomization energy at 0 K (kcal/mol): -1491.8110311861
Atomization energy at 298.15 K (kcal/mol): -1498.419955974
Atomization enthalpy at 298.15 K (kcal/mol): -1506.123883967
Atomization free energy at 298.15 K (kcal/mol): -1397.5660819851