Molecule SMILES: CC(N(C)C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.06403, 1.35856, 1.01787
Dipole moment mu (Debye): 4.3561
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1515
Electronic spatial extent r2 (Bohr^2): 1252.5297
Zero-point vibrational energy (Hartree): 0.156082
Internal energy at 0 K (Hartree): -419.211342
Internal energy at 298.15 K (Hartree): -419.200761
Enthalpy at 298.15 K (Hartree): -419.199817
Free energy at 298.15 K (Hartree): -419.247688
Heat capacity at 298.15 K (cal/mol K): 36.731
Atomization energy at 0 K (kcal/mol): -1817.064633611
Atomization energy at 298.15 K (kcal/mol): -1827.3112280721
Atomization enthalpy at 298.15 K (kcal/mol): -1837.98013609
Atomization free energy at 298.15 K (kcal/mol): -1690.00096371