Molecule SMILES: CC(=O)N(C)CC#N
Rotational constants A, B, C (GHz): 3.7103, 1.32951, 1.10891
Dipole moment mu (Debye): 4.5312
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1077.5373
Zero-point vibrational energy (Hartree): 0.129051
Internal energy at 0 K (Hartree): -379.962828
Internal energy at 298.15 K (Hartree): -379.953728
Enthalpy at 298.15 K (Hartree): -379.952784
Free energy at 298.15 K (Hartree): -379.997461
Heat capacity at 298.15 K (cal/mol K): 30.85
Atomization energy at 0 K (kcal/mol): -1565.310532847
Atomization energy at 298.15 K (kcal/mol): -1573.820182396
Atomization enthalpy at 298.15 K (kcal/mol): -1582.710729908
Atomization free energy at 298.15 K (kcal/mol): -1459.670020206