Molecule SMILES: OC(C=O)C#CCC#N
Rotational constants A, B, C (GHz): 4.23536, 0.61514, 0.57486
Dipole moment mu (Debye): 1.5419
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.276
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1822.4034
Zero-point vibrational energy (Hartree): 0.098058
Internal energy at 0 K (Hartree): -436.664127
Internal energy at 298.15 K (Hartree): -436.654625
Enthalpy at 298.15 K (Hartree): -436.653681
Free energy at 298.15 K (Hartree): -436.701433
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1486.6384744991
Atomization energy at 298.15 K (kcal/mol): -1493.119387451
Atomization enthalpy at 298.15 K (kcal/mol): -1500.823315444
Atomization free energy at 298.15 K (kcal/mol): -1393.656700915