Molecule SMILES: CC(=O)NC(CO)C#N
Rotational constants A, B, C (GHz): 2.39545, 1.02044, 0.86931
Dipole moment mu (Debye): 3.2784
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1387.5098
Zero-point vibrational energy (Hartree): 0.134124
Internal energy at 0 K (Hartree): -455.186737
Internal energy at 298.15 K (Hartree): -455.176522
Enthalpy at 298.15 K (Hartree): -455.175578
Free energy at 298.15 K (Hartree): -455.223709
Heat capacity at 298.15 K (cal/mol K): 34.755
Atomization energy at 0 K (kcal/mol): -1665.291541817
Atomization energy at 298.15 K (kcal/mol): -1673.990071575
Atomization enthalpy at 298.15 K (kcal/mol): -1683.472987583
Atomization free energy at 298.15 K (kcal/mol): -1551.73563065