Molecule SMILES: CCNC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 2.42225, 1.06565, 0.79211
Dipole moment mu (Debye): 1.1177
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1474.5022
Zero-point vibrational energy (Hartree): 0.158057
Internal energy at 0 K (Hartree): -419.26618
Internal energy at 298.15 K (Hartree): -419.25577
Enthalpy at 298.15 K (Hartree): -419.254826
Free energy at 298.15 K (Hartree): -419.30339
Heat capacity at 298.15 K (cal/mol K): 36.081
Atomization energy at 0 K (kcal/mol): -1851.4759721531
Atomization energy at 298.15 K (kcal/mol): -1861.829870653
Atomization enthalpy at 298.15 K (kcal/mol): -1872.498778671
Atomization free energy at 298.15 K (kcal/mol): -1724.954470028