Molecule SMILES: CCC(=O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.32043, 1.20527, 0.97563
Dipole moment mu (Debye): 4.0863
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1266.3295
Zero-point vibrational energy (Hartree): 0.134419
Internal energy at 0 K (Hartree): -418.010387
Internal energy at 298.15 K (Hartree): -418.001004
Enthalpy at 298.15 K (Hartree): -418.00006
Free energy at 298.15 K (Hartree): -418.045863
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1691.30618243
Atomization energy at 298.15 K (kcal/mol): -1700.527427185
Atomization enthalpy at 298.15 K (kcal/mol): -1710.010343193
Atomization free energy at 298.15 K (kcal/mol): -1577.067541471