Molecule SMILES: CC(C=O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.47594, 1.1423, 0.89812
Dipole moment mu (Debye): 4.512
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1296.7883
Zero-point vibrational energy (Hartree): 0.134285
Internal energy at 0 K (Hartree): -418.000931
Internal energy at 298.15 K (Hartree): -417.991588
Enthalpy at 298.15 K (Hartree): -417.990644
Free energy at 298.15 K (Hartree): -418.036018
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1685.372457326
Atomization energy at 298.15 K (kcal/mol): -1694.618802441
Atomization enthalpy at 298.15 K (kcal/mol): -1704.101718449
Atomization free energy at 298.15 K (kcal/mol): -1570.889715366