Molecule SMILES: OCC#CC(O)C#N
Rotational constants A, B, C (GHz): 4.61095, 0.84964, 0.74837
Dipole moment mu (Debye): 2.5524
Isotropic polarizability alpha (Bohr^3): 63.46
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1418.6226
Zero-point vibrational energy (Hartree): 0.093374
Internal energy at 0 K (Hartree): -398.554942
Internal energy at 298.15 K (Hartree): -398.545953
Enthalpy at 298.15 K (Hartree): -398.545009
Free energy at 298.15 K (Hartree): -398.590531
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1321.971955282
Atomization energy at 298.15 K (kcal/mol): -1327.8856000981
Atomization enthalpy at 298.15 K (kcal/mol): -1334.997159595
Atomization free energy at 298.15 K (kcal/mol): -1237.03986715