Molecule SMILES: CCC1(N)C(O)C1C#N
Rotational constants A, B, C (GHz): 2.19813, 1.22719, 1.17881
Dipole moment mu (Debye): 3.7153
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1204.1266
Zero-point vibrational energy (Hartree): 0.157946
Internal energy at 0 K (Hartree): -419.203509
Internal energy at 298.15 K (Hartree): -419.193489
Enthalpy at 298.15 K (Hartree): -419.192545
Free energy at 298.15 K (Hartree): -419.238181
Heat capacity at 298.15 K (cal/mol K): 36.754
Atomization energy at 0 K (kcal/mol): -1812.149355614
Atomization energy at 298.15 K (kcal/mol): -1822.747982624
Atomization enthalpy at 298.15 K (kcal/mol): -1833.416890642
Atomization free energy at 298.15 K (kcal/mol): -1684.035235647