Molecule SMILES: OCCC#CC(O)C#N
Rotational constants A, B, C (GHz): 3.39031, 0.59837, 0.53141
Dipole moment mu (Debye): 3.1279
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.27
Electronic spatial extent r2 (Bohr^2): 1983.3666
Zero-point vibrational energy (Hartree): 0.121728
Internal energy at 0 K (Hartree): -437.848097
Internal energy at 298.15 K (Hartree): -437.837707
Enthalpy at 298.15 K (Hartree): -437.836763
Free energy at 298.15 K (Hartree): -437.885774
Heat capacity at 298.15 K (cal/mol K): 34.845
Atomization energy at 0 K (kcal/mol): -1601.7386853151
Atomization energy at 298.15 K (kcal/mol): -1609.4394757631
Atomization enthalpy at 298.15 K (kcal/mol): -1618.329395766
Atomization free energy at 298.15 K (kcal/mol): -1495.6187557981