Molecule SMILES: CNC(=O)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.58045, 1.15384, 1.0494
Dipole moment mu (Debye): 5.1739
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1235.8178
Zero-point vibrational energy (Hartree): 0.133548
Internal energy at 0 K (Hartree): -455.185914
Internal energy at 298.15 K (Hartree): -455.175621
Enthalpy at 298.15 K (Hartree): -455.174677
Free energy at 298.15 K (Hartree): -455.221481
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -1664.7751019101
Atomization energy at 298.15 K (kcal/mol): -1673.424685966
Atomization enthalpy at 298.15 K (kcal/mol): -1682.907601974
Atomization free energy at 298.15 K (kcal/mol): -1550.337540598