Molecule SMILES: C(CCC(=O)N)CC#N
Rotational constants A, B, C (GHz): 7.03194, 0.48262, 0.45845
Dipole moment mu (Debye): 4.9188
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 2244.7687
Zero-point vibrational energy (Hartree): 0.157961
Internal energy at 0 K (Hartree): -419.268131
Internal energy at 298.15 K (Hartree): -419.257465
Enthalpy at 298.15 K (Hartree): -419.256521
Free energy at 298.15 K (Hartree): -419.306261
Heat capacity at 298.15 K (cal/mol K): 36.133
Atomization energy at 0 K (kcal/mol): -1852.700242212
Atomization energy at 298.15 K (kcal/mol): -1862.893498408
Atomization enthalpy at 298.15 K (kcal/mol): -1873.562406426
Atomization free energy at 298.15 K (kcal/mol): -1726.756048367