Molecule SMILES: C#CCN(CC#N)C=O
Rotational constants A, B, C (GHz): 1.73342, 1.38655, 0.87654
Dipole moment mu (Debye): 4.0301
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1293.7251
Zero-point vibrational energy (Hartree): 0.110757
Internal energy at 0 K (Hartree): -416.798365
Internal energy at 298.15 K (Hartree): -416.789048
Enthalpy at 298.15 K (Hartree): -416.788104
Free energy at 298.15 K (Hartree): -416.833822
Heat capacity at 298.15 K (cal/mol K): 32.114
Atomization energy at 0 K (kcal/mol): -1558.603089146
Atomization energy at 298.15 K (kcal/mol): -1566.088644007
Atomization enthalpy at 298.15 K (kcal/mol): -1574.385568005
Atomization free energy at 298.15 K (kcal/mol): -1457.723487288