Molecule SMILES: ON=C1CC(O)(C1)C#N
Rotational constants A, B, C (GHz): 3.28764, 0.98516, 0.90607
Dipole moment mu (Debye): 2.733
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1280.6403
Zero-point vibrational energy (Hartree): 0.110163
Internal energy at 0 K (Hartree): -453.895121
Internal energy at 298.15 K (Hartree): -453.886261
Enthalpy at 298.15 K (Hartree): -453.885317
Free energy at 298.15 K (Hartree): -453.929381
Heat capacity at 298.15 K (cal/mol K): 32.41
Atomization energy at 0 K (kcal/mol): -1482.6424971871
Atomization energy at 298.15 K (kcal/mol): -1490.414196152
Atomization enthalpy at 298.15 K (kcal/mol): -1498.71112015
Atomization free energy at 298.15 K (kcal/mol): -1380.755743384