Molecule SMILES: O=CC(NCC#C)C#N
Rotational constants A, B, C (GHz): 2.12831, 1.11173, 0.88105
Dipole moment mu (Debye): 3.0481
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1325.3508
Zero-point vibrational energy (Hartree): 0.109739
Internal energy at 0 K (Hartree): -416.765726
Internal energy at 298.15 K (Hartree): -416.75601
Enthalpy at 298.15 K (Hartree): -416.755066
Free energy at 298.15 K (Hartree): -416.80246
Heat capacity at 298.15 K (cal/mol K): 32.943
Atomization energy at 0 K (kcal/mol): -1538.121822895
Atomization energy at 298.15 K (kcal/mol): -1545.3570016651
Atomization enthalpy at 298.15 K (kcal/mol): -1553.653925663
Atomization free energy at 298.15 K (kcal/mol): -1438.04355003