Molecule SMILES: CC1NC(CO)C1C#N
Rotational constants A, B, C (GHz): 2.1934, 1.322, 0.97039
Dipole moment mu (Debye): 4.4962
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1261.0278
Zero-point vibrational energy (Hartree): 0.15957
Internal energy at 0 K (Hartree): -419.19772
Internal energy at 298.15 K (Hartree): -419.188322
Enthalpy at 298.15 K (Hartree): -419.187378
Free energy at 298.15 K (Hartree): -419.232542
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1808.516706013
Atomization energy at 298.15 K (kcal/mol): -1819.5056436211
Atomization enthalpy at 298.15 K (kcal/mol): -1830.174551639
Atomization free energy at 298.15 K (kcal/mol): -1680.496712396