Molecule SMILES: CCCN(C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.49595, 0.87497, 0.75115
Dipole moment mu (Debye): 5.2237
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1535.2863
Zero-point vibrational energy (Hartree): 0.157788
Internal energy at 0 K (Hartree): -419.247175
Internal energy at 298.15 K (Hartree): -419.236737
Enthalpy at 298.15 K (Hartree): -419.235792
Free energy at 298.15 K (Hartree): -419.283638
Heat capacity at 298.15 K (cal/mol K): 35.74
Atomization energy at 0 K (kcal/mol): -1839.5501636081
Atomization energy at 298.15 K (kcal/mol): -1849.8864918561
Atomization enthalpy at 298.15 K (kcal/mol): -1860.554772365
Atomization free energy at 298.15 K (kcal/mol): -1712.55991226