Molecule SMILES: CNC(=O)CC(O)C#N
Rotational constants A, B, C (GHz): 3.62607, 0.85172, 0.71207
Dipole moment mu (Debye): 3.6731
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 1522.2702
Zero-point vibrational energy (Hartree): 0.134686
Internal energy at 0 K (Hartree): -455.182879
Internal energy at 298.15 K (Hartree): -455.172796
Enthalpy at 298.15 K (Hartree): -455.171852
Free energy at 298.15 K (Hartree): -455.219163
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -1662.8706120951
Atomization energy at 298.15 K (kcal/mol): -1671.651973041
Atomization enthalpy at 298.15 K (kcal/mol): -1681.134889049
Atomization free energy at 298.15 K (kcal/mol): -1548.882974736