Molecule SMILES: OC(CNC=O)CC#N
Rotational constants A, B, C (GHz): 4.80136, 0.65144, 0.60607
Dipole moment mu (Debye): 3.2983
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2739
Electronic spatial extent r2 (Bohr^2): 1744.7269
Zero-point vibrational energy (Hartree): 0.134816
Internal energy at 0 K (Hartree): -455.180125
Internal energy at 298.15 K (Hartree): -455.170278
Enthalpy at 298.15 K (Hartree): -455.169334
Free energy at 298.15 K (Hartree): -455.216432
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -1661.142452309
Atomization energy at 298.15 K (kcal/mol): -1670.071905379
Atomization enthalpy at 298.15 K (kcal/mol): -1679.554821387
Atomization free energy at 298.15 K (kcal/mol): -1547.169247657