Molecule SMILES: CN(C)CC(=O)CC#N
Rotational constants A, B, C (GHz): 3.2768, 0.82179, 0.77216
Dipole moment mu (Debye): 6.3147
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1545.5912
Zero-point vibrational energy (Hartree): 0.156444
Internal energy at 0 K (Hartree): -419.21948
Internal energy at 298.15 K (Hartree): -419.209136
Enthalpy at 298.15 K (Hartree): -419.208192
Free energy at 298.15 K (Hartree): -419.256352
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -1822.171301853
Atomization energy at 298.15 K (kcal/mol): -1832.566615947
Atomization enthalpy at 298.15 K (kcal/mol): -1843.235523965
Atomization free energy at 298.15 K (kcal/mol): -1695.437701686