Molecule SMILES: CNCC(O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.28084, 1.11779, 0.9679
Dipole moment mu (Debye): 5.3228
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1304.4404
Zero-point vibrational energy (Hartree): 0.133381
Internal energy at 0 K (Hartree): -455.142613
Internal energy at 298.15 K (Hartree): -455.1326
Enthalpy at 298.15 K (Hartree): -455.131656
Free energy at 298.15 K (Hartree): -455.178306
Heat capacity at 298.15 K (cal/mol K): 34.622
Atomization energy at 0 K (kcal/mol): -1637.603334701
Atomization energy at 298.15 K (kcal/mol): -1646.428621277
Atomization enthalpy at 298.15 K (kcal/mol): -1655.9115372851
Atomization free energy at 298.15 K (kcal/mol): -1523.244839523