Molecule SMILES: CC(CC#N)NC(N)=O
Rotational constants A, B, C (GHz): 2.16816, 1.08859, 0.83257
Dipole moment mu (Debye): 4.1807
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1405.7456
Zero-point vibrational energy (Hartree): 0.147101
Internal energy at 0 K (Hartree): -435.328701
Internal energy at 298.15 K (Hartree): -435.318633
Enthalpy at 298.15 K (Hartree): -435.317688
Free energy at 298.15 K (Hartree): -435.364866
Heat capacity at 298.15 K (cal/mol K): 35.82
Atomization energy at 0 K (kcal/mol): -1742.1042909981
Atomization energy at 298.15 K (kcal/mol): -1751.783617323
Atomization enthalpy at 298.15 K (kcal/mol): -1761.858901827
Atomization free energy at 298.15 K (kcal/mol): -1621.3044159351