Molecule SMILES: NC(CO)(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.34509, 1.3273, 1.04911
Dipole moment mu (Debye): 1.1643
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1187.0592
Zero-point vibrational energy (Hartree): 0.148205
Internal energy at 0 K (Hartree): -435.235902
Internal energy at 298.15 K (Hartree): -435.226545
Enthalpy at 298.15 K (Hartree): -435.225601
Free energy at 298.15 K (Hartree): -435.269995
Heat capacity at 298.15 K (cal/mol K): 34.572
Atomization energy at 0 K (kcal/mol): -1683.872083307
Atomization energy at 298.15 K (kcal/mol): -1693.997568531
Atomization enthalpy at 298.15 K (kcal/mol): -1704.073480544
Atomization free energy at 298.15 K (kcal/mol): -1561.772009596