Molecule SMILES: CCNC(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.24846, 0.97315, 0.84566
Dipole moment mu (Debye): 4.3512
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0807
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1479.7644
Zero-point vibrational energy (Hartree): 0.156608
Internal energy at 0 K (Hartree): -419.219107
Internal energy at 298.15 K (Hartree): -419.208355
Enthalpy at 298.15 K (Hartree): -419.207411
Free energy at 298.15 K (Hartree): -419.256731
Heat capacity at 298.15 K (cal/mol K): 36.564
Atomization energy at 0 K (kcal/mol): -1821.937240996
Atomization energy at 298.15 K (kcal/mol): -1832.076531418
Atomization enthalpy at 298.15 K (kcal/mol): -1842.745439436
Atomization free energy at 298.15 K (kcal/mol): -1695.675527597