Molecule SMILES: O=CCC(NC=O)C#N
Rotational constants A, B, C (GHz): 1.82509, 1.29788, 0.83743
Dipole moment mu (Debye): 1.3884
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1314.6205
Zero-point vibrational energy (Hartree): 0.110301
Internal energy at 0 K (Hartree): -453.982606
Internal energy at 298.15 K (Hartree): -453.973
Enthalpy at 298.15 K (Hartree): -453.972055
Free energy at 298.15 K (Hartree): -454.01938
Heat capacity at 298.15 K (cal/mol K): 31.814
Atomization energy at 0 K (kcal/mol): -1537.540122052
Atomization energy at 298.15 K (kcal/mol): -1544.8436993031
Atomization enthalpy at 298.15 K (kcal/mol): -1553.1399957921
Atomization free energy at 298.15 K (kcal/mol): -1437.230925875