Molecule SMILES: CC(CCC(N)=O)C#N
Rotational constants A, B, C (GHz): 3.6117, 0.70605, 0.6071
Dipole moment mu (Debye): 7.0567
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1767.0669
Zero-point vibrational energy (Hartree): 0.157766
Internal energy at 0 K (Hartree): -419.266489
Internal energy at 298.15 K (Hartree): -419.255833
Enthalpy at 298.15 K (Hartree): -419.254889
Free energy at 298.15 K (Hartree): -419.303927
Heat capacity at 298.15 K (cal/mol K): 36.723
Atomization energy at 0 K (kcal/mol): -1851.669872434
Atomization energy at 298.15 K (kcal/mol): -1861.8694037201
Atomization enthalpy at 298.15 K (kcal/mol): -1872.538311738
Atomization free energy at 298.15 K (kcal/mol): -1725.2914423611