Molecule SMILES: NC(=O)C(O)CCC#N
Rotational constants A, B, C (GHz): 3.56581, 0.74462, 0.66406
Dipole moment mu (Debye): 4.9998
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2792
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1621.4498
Zero-point vibrational energy (Hartree): 0.134773
Internal energy at 0 K (Hartree): -455.197443
Internal energy at 298.15 K (Hartree): -455.187553
Enthalpy at 298.15 K (Hartree): -455.186608
Free energy at 298.15 K (Hartree): -455.23331
Heat capacity at 298.15 K (cal/mol K): 34.751
Atomization energy at 0 K (kcal/mol): -1672.0096531711
Atomization energy at 298.15 K (kcal/mol): -1680.912123354
Atomization enthalpy at 298.15 K (kcal/mol): -1690.394411853
Atomization free energy at 298.15 K (kcal/mol): -1557.760344559