Molecule SMILES: CCNC(CC#N)C=O
Rotational constants A, B, C (GHz): 1.62964, 1.22502, 0.73091
Dipole moment mu (Debye): 2.8905
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1529.9307
Zero-point vibrational energy (Hartree): 0.156971
Internal energy at 0 K (Hartree): -419.221572
Internal energy at 298.15 K (Hartree): -419.211139
Enthalpy at 298.15 K (Hartree): -419.210195
Free energy at 298.15 K (Hartree): -419.258641
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1823.484050681
Atomization energy at 298.15 K (kcal/mol): -1833.8235164741
Atomization enthalpy at 298.15 K (kcal/mol): -1844.492424492
Atomization free energy at 298.15 K (kcal/mol): -1696.8740697871