Molecule SMILES: CCC1(CO)NC1C#N
Rotational constants A, B, C (GHz): 2.23937, 1.30036, 0.96177
Dipole moment mu (Debye): 6.1254
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1268.4729
Zero-point vibrational energy (Hartree): 0.158193
Internal energy at 0 K (Hartree): -419.192851
Internal energy at 298.15 K (Hartree): -419.182911
Enthalpy at 298.15 K (Hartree): -419.181967
Free energy at 298.15 K (Hartree): -419.227926
Heat capacity at 298.15 K (cal/mol K): 35.587
Atomization energy at 0 K (kcal/mol): -1805.4613646921
Atomization energy at 298.15 K (kcal/mol): -1816.110192422
Atomization enthalpy at 298.15 K (kcal/mol): -1826.77910044
Atomization free energy at 298.15 K (kcal/mol): -1677.6001308521