Molecule SMILES: C1C(CC(=O)C1=O)C#N
Rotational constants A, B, C (GHz): 3.55047, 1.09419, 0.86313
Dipole moment mu (Debye): 0.9982
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.1105
HOMO-LUMO gap (Hartree): 0.1451
Electronic spatial extent r2 (Bohr^2): 1228.8765
Zero-point vibrational energy (Hartree): 0.100428
Internal energy at 0 K (Hartree): -436.73305
Internal energy at 298.15 K (Hartree): -436.725136
Enthalpy at 298.15 K (Hartree): -436.724192
Free energy at 298.15 K (Hartree): -436.766147
Heat capacity at 298.15 K (cal/mol K): 28.558
Atomization energy at 0 K (kcal/mol): -1529.8882773061
Atomization energy at 298.15 K (kcal/mol): -1537.3656745501
Atomization enthalpy at 298.15 K (kcal/mol): -1545.069602543
Atomization free energy at 298.15 K (kcal/mol): -1434.265318341