Molecule SMILES: O=CC(NCC#N)C#N
Rotational constants A, B, C (GHz): 2.57543, 0.90025, 0.69625
Dipole moment mu (Debye): 2.1935
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1495.3042
Zero-point vibrational energy (Hartree): 0.099088
Internal energy at 0 K (Hartree): -432.867745
Internal energy at 298.15 K (Hartree): -432.858303
Enthalpy at 298.15 K (Hartree): -432.857359
Free energy at 298.15 K (Hartree): -432.904125
Heat capacity at 298.15 K (cal/mol K): 31.063
Atomization energy at 0 K (kcal/mol): -1453.5354922221
Atomization energy at 298.15 K (kcal/mol): -1460.053428205
Atomization enthalpy at 298.15 K (kcal/mol): -1467.757356198
Atomization free energy at 298.15 K (kcal/mol): -1359.6124551381