Molecule SMILES: CC1NC1C(O)CC#N
Rotational constants A, B, C (GHz): 3.3793, 0.83442, 0.78389
Dipole moment mu (Debye): 5.9838
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 1508.8894
Zero-point vibrational energy (Hartree): 0.157942
Internal energy at 0 K (Hartree): -419.193896
Internal energy at 298.15 K (Hartree): -419.183906
Enthalpy at 298.15 K (Hartree): -419.182962
Free energy at 298.15 K (Hartree): -419.229728
Heat capacity at 298.15 K (cal/mol K): 35.511
Atomization energy at 0 K (kcal/mol): -1806.117111597
Atomization energy at 298.15 K (kcal/mol): -1816.734563877
Atomization enthalpy at 298.15 K (kcal/mol): -1827.403471895
Atomization free energy at 298.15 K (kcal/mol): -1678.73090207