Molecule SMILES: CNC(CO)C(O)C#N
Rotational constants A, B, C (GHz): 2.1628, 1.26744, 0.96792
Dipole moment mu (Debye): 3.1227
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1269.4077
Zero-point vibrational energy (Hartree): 0.158963
Internal energy at 0 K (Hartree): -456.334868
Internal energy at 298.15 K (Hartree): -456.324927
Enthalpy at 298.15 K (Hartree): -456.323983
Free energy at 298.15 K (Hartree): -456.369979
Heat capacity at 298.15 K (cal/mol K): 35.683
Atomization energy at 0 K (kcal/mol): -1757.902457582
Atomization energy at 298.15 K (kcal/mol): -1768.550030294
Atomization enthalpy at 298.15 K (kcal/mol): -1779.218938312
Atomization free energy at 298.15 K (kcal/mol): -1629.807790394