Molecule SMILES: CC(=NCC#N)NC=O
Rotational constants A, B, C (GHz): 3.20169, 0.93098, 0.80839
Dipole moment mu (Debye): 5.2204
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1398.1401
Zero-point vibrational energy (Hartree): 0.12244
Internal energy at 0 K (Hartree): -434.098704
Internal energy at 298.15 K (Hartree): -434.088934
Enthalpy at 298.15 K (Hartree): -434.08799
Free energy at 298.15 K (Hartree): -434.134922
Heat capacity at 298.15 K (cal/mol K): 32.987
Atomization energy at 0 K (kcal/mol): -1598.121723439
Atomization energy at 298.15 K (kcal/mol): -1606.210941958
Atomization enthalpy at 298.15 K (kcal/mol): -1615.100861961
Atomization free energy at 298.15 K (kcal/mol): -1490.726068125