Molecule SMILES: CCC(CC(N)=O)C#N
Rotational constants A, B, C (GHz): 2.63352, 0.99926, 0.80604
Dipole moment mu (Debye): 2.4453
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1457.3466
Zero-point vibrational energy (Hartree): 0.158388
Internal energy at 0 K (Hartree): -419.267595
Internal energy at 298.15 K (Hartree): -419.257282
Enthalpy at 298.15 K (Hartree): -419.256338
Free energy at 298.15 K (Hartree): -419.304517
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1852.363897388
Atomization energy at 298.15 K (kcal/mol): -1862.778664261
Atomization enthalpy at 298.15 K (kcal/mol): -1873.4475722791
Atomization free energy at 298.15 K (kcal/mol): -1725.661672671