Molecule SMILES: CNCC(=O)OCC#N
Rotational constants A, B, C (GHz): 4.66336, 0.6763, 0.67026
Dipole moment mu (Debye): 3.1195
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1714.9448
Zero-point vibrational energy (Hartree): 0.134291
Internal energy at 0 K (Hartree): -455.168072
Internal energy at 298.15 K (Hartree): -455.158137
Enthalpy at 298.15 K (Hartree): -455.157193
Free energy at 298.15 K (Hartree): -455.205089
Heat capacity at 298.15 K (cal/mol K): 33.323
Atomization energy at 0 K (kcal/mol): -1653.579086332
Atomization energy at 298.15 K (kcal/mol): -1662.45331861
Atomization enthalpy at 298.15 K (kcal/mol): -1671.936234618
Atomization free energy at 298.15 K (kcal/mol): -1540.05141307