Molecule SMILES: CNCC(=O)C#CC#N
Rotational constants A, B, C (GHz): 5.42987, 0.5911, 0.56363
Dipole moment mu (Debye): 2.9662
Isotropic polarizability alpha (Bohr^3): 84.44
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.1078
HOMO-LUMO gap (Hartree): 0.1337
Electronic spatial extent r2 (Bohr^2): 1886.8547
Zero-point vibrational energy (Hartree): 0.11086
Internal energy at 0 K (Hartree): -416.788094
Internal energy at 298.15 K (Hartree): -416.778411
Enthalpy at 298.15 K (Hartree): -416.777467
Free energy at 298.15 K (Hartree): -416.824048
Heat capacity at 298.15 K (cal/mol K): 32.571
Atomization energy at 0 K (kcal/mol): -1552.157944207
Atomization energy at 298.15 K (kcal/mol): -1559.413830774
Atomization enthalpy at 298.15 K (kcal/mol): -1567.710754772
Atomization free energy at 298.15 K (kcal/mol): -1451.590214322