Molecule SMILES: CC1NCC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.64272, 1.3245, 1.05827
Dipole moment mu (Debye): 5.1276
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1159.6718
Zero-point vibrational energy (Hartree): 0.136634
Internal energy at 0 K (Hartree): -418.039019
Internal energy at 298.15 K (Hartree): -418.030427
Enthalpy at 298.15 K (Hartree): -418.029483
Free energy at 298.15 K (Hartree): -418.072867
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1709.273020118
Atomization energy at 298.15 K (kcal/mol): -1718.990624492
Atomization enthalpy at 298.15 K (kcal/mol): -1728.4735405
Atomization free energy at 298.15 K (kcal/mol): -1594.012794507