Molecule SMILES: CCNC(CC=O)C#N
Rotational constants A, B, C (GHz): 1.67805, 1.27634, 0.76624
Dipole moment mu (Debye): 2.756
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1482.9538
Zero-point vibrational energy (Hartree): 0.157157
Internal energy at 0 K (Hartree): -419.221239
Internal energy at 298.15 K (Hartree): -419.210989
Enthalpy at 298.15 K (Hartree): -419.210044
Free energy at 298.15 K (Hartree): -419.257358
Heat capacity at 298.15 K (cal/mol K): 35.408
Atomization energy at 0 K (kcal/mol): -1823.2750901841
Atomization energy at 298.15 K (kcal/mol): -1833.729390124
Atomization enthalpy at 298.15 K (kcal/mol): -1844.397670633
Atomization free energy at 298.15 K (kcal/mol): -1696.06897574