Molecule SMILES: CC(NC(C)=O)C#N
Rotational constants A, B, C (GHz): 3.51617, 1.18767, 1.06385
Dipole moment mu (Debye): 3.8762
Isotropic polarizability alpha (Bohr^3): 67.16
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1154.8832
Zero-point vibrational energy (Hartree): 0.128739
Internal energy at 0 K (Hartree): -379.974805
Internal energy at 298.15 K (Hartree): -379.965453
Enthalpy at 298.15 K (Hartree): -379.964509
Free energy at 298.15 K (Hartree): -380.010348
Heat capacity at 298.15 K (cal/mol K): 31.63
Atomization energy at 0 K (kcal/mol): -1572.82620814
Atomization energy at 298.15 K (kcal/mol): -1581.1777254211
Atomization enthalpy at 298.15 K (kcal/mol): -1590.068272933
Atomization free energy at 298.15 K (kcal/mol): -1467.756728689