Molecule SMILES: NC(CO)C1(CN1)C#N
Rotational constants A, B, C (GHz): 2.2837, 1.19446, 1.03149
Dipole moment mu (Debye): 4.2676
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1237.0911
Zero-point vibrational energy (Hartree): 0.148037
Internal energy at 0 K (Hartree): -435.23553
Internal energy at 298.15 K (Hartree): -435.226166
Enthalpy at 298.15 K (Hartree): -435.225221
Free energy at 298.15 K (Hartree): -435.269837
Heat capacity at 298.15 K (cal/mol K): 34.417
Atomization energy at 0 K (kcal/mol): -1683.638649959
Atomization energy at 298.15 K (kcal/mol): -1693.75974262
Atomization enthalpy at 298.15 K (kcal/mol): -1703.835027124
Atomization free energy at 298.15 K (kcal/mol): -1561.672863174