Molecule SMILES: CCC(NCC=O)C#N
Rotational constants A, B, C (GHz): 2.14446, 0.88709, 0.65635
Dipole moment mu (Debye): 4.4298
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1676.4411
Zero-point vibrational energy (Hartree): 0.156872
Internal energy at 0 K (Hartree): -419.215785
Internal energy at 298.15 K (Hartree): -419.205315
Enthalpy at 298.15 K (Hartree): -419.204371
Free energy at 298.15 K (Hartree): -419.25276
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1819.852656098
Atomization energy at 298.15 K (kcal/mol): -1830.168904058
Atomization enthalpy at 298.15 K (kcal/mol): -1840.837812076
Atomization free energy at 298.15 K (kcal/mol): -1693.1836893581