Molecule SMILES: COC(=O)CNCC#N
Rotational constants A, B, C (GHz): 5.59477, 0.65423, 0.6177
Dipole moment mu (Debye): 5.6935
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1748.5718
Zero-point vibrational energy (Hartree): 0.134661
Internal energy at 0 K (Hartree): -455.172837
Internal energy at 298.15 K (Hartree): -455.16281
Enthalpy at 298.15 K (Hartree): -455.161866
Free energy at 298.15 K (Hartree): -455.209542
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1656.5691667171
Atomization energy at 298.15 K (kcal/mol): -1665.385668167
Atomization enthalpy at 298.15 K (kcal/mol): -1674.868584175
Atomization free energy at 298.15 K (kcal/mol): -1542.845710647