Molecule SMILES: CC1NC(C=O)C1C#N
Rotational constants A, B, C (GHz): 2.3997, 1.34609, 0.972
Dipole moment mu (Debye): 5.317
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1211.8951
Zero-point vibrational energy (Hartree): 0.135007
Internal energy at 0 K (Hartree): -418.005627
Internal energy at 298.15 K (Hartree): -417.996585
Enthalpy at 298.15 K (Hartree): -417.99564
Free energy at 298.15 K (Hartree): -418.040229
Heat capacity at 298.15 K (cal/mol K): 32.077
Atomization energy at 0 K (kcal/mol): -1688.31923959
Atomization energy at 298.15 K (kcal/mol): -1697.754464914
Atomization enthalpy at 298.15 K (kcal/mol): -1707.236753413
Atomization free energy at 298.15 K (kcal/mol): -1573.532155765