Molecule SMILES: CC(=O)NCCC#N
Rotational constants A, B, C (GHz): 6.92652, 0.86496, 0.81439
Dipole moment mu (Debye): 5.9417
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1361.6944
Zero-point vibrational energy (Hartree): 0.129399
Internal energy at 0 K (Hartree): -379.976204
Internal energy at 298.15 K (Hartree): -379.966889
Enthalpy at 298.15 K (Hartree): -379.965945
Free energy at 298.15 K (Hartree): -380.012014
Heat capacity at 298.15 K (cal/mol K): 31.01
Atomization energy at 0 K (kcal/mol): -1573.704093231
Atomization energy at 298.15 K (kcal/mol): -1582.078828345
Atomization enthalpy at 298.15 K (kcal/mol): -1590.969375857
Atomization free energy at 298.15 K (kcal/mol): -1468.8021586831