Molecule SMILES: CC1NC1CC(O)C#N
Rotational constants A, B, C (GHz): 3.56854, 0.88125, 0.87313
Dipole moment mu (Debye): 6.7209
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2682
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2979
Electronic spatial extent r2 (Bohr^2): 1403.4528
Zero-point vibrational energy (Hartree): 0.159393
Internal energy at 0 K (Hartree): -419.193772
Internal energy at 298.15 K (Hartree): -419.184531
Enthalpy at 298.15 K (Hartree): -419.183587
Free energy at 298.15 K (Hartree): -419.228475
Heat capacity at 298.15 K (cal/mol K): 34.023
Atomization energy at 0 K (kcal/mol): -1806.0393004811
Atomization energy at 298.15 K (kcal/mol): -1817.1267570021
Atomization enthalpy at 298.15 K (kcal/mol): -1827.79566502
Atomization free energy at 298.15 K (kcal/mol): -1677.944633293