Molecule SMILES: COCC(N)C(O)C#N
Rotational constants A, B, C (GHz): 3.12264, 0.95285, 0.75829
Dipole moment mu (Debye): 5.627
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1476.7772
Zero-point vibrational energy (Hartree): 0.157803
Internal energy at 0 K (Hartree): -456.330677
Internal energy at 298.15 K (Hartree): -456.320285
Enthalpy at 298.15 K (Hartree): -456.31934
Free energy at 298.15 K (Hartree): -456.366598
Heat capacity at 298.15 K (cal/mol K): 36.663
Atomization energy at 0 K (kcal/mol): -1755.272567363
Atomization energy at 298.15 K (kcal/mol): -1765.6371335161
Atomization enthalpy at 298.15 K (kcal/mol): -1776.3054140251
Atomization free energy at 298.15 K (kcal/mol): -1627.686182465