Molecule SMILES: CNCC(=O)C#N
Rotational constants A, B, C (GHz): 6.40989, 1.46305, 1.32955
Dipole moment mu (Debye): 2.7295
Isotropic polarizability alpha (Bohr^3): 56.09
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0898
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 885.6223
Zero-point vibrational energy (Hartree): 0.100534
Internal energy at 0 K (Hartree): -340.639366
Internal energy at 298.15 K (Hartree): -340.631592
Enthalpy at 298.15 K (Hartree): -340.630648
Free energy at 298.15 K (Hartree): -340.671819
Heat capacity at 298.15 K (cal/mol K): 25.903
Atomization energy at 0 K (kcal/mol): -1266.525887551
Atomization energy at 298.15 K (kcal/mol): -1273.201328293
Atomization enthalpy at 298.15 K (kcal/mol): -1280.313515299
Atomization free energy at 298.15 K (kcal/mol): -1182.015485467