Molecule SMILES: C1C=C(CN1C=O)C#N
Rotational constants A, B, C (GHz): 5.98348, 0.8712, 0.76773
Dipole moment mu (Debye): 0.5599
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1370.7185
Zero-point vibrational energy (Hartree): 0.113612
Internal energy at 0 K (Hartree): -416.856352
Internal energy at 298.15 K (Hartree): -416.848241
Enthalpy at 298.15 K (Hartree): -416.847297
Free energy at 298.15 K (Hartree): -416.890106
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1594.9904535291
Atomization energy at 298.15 K (kcal/mol): -1603.232784244
Atomization enthalpy at 298.15 K (kcal/mol): -1611.529708242
Atomization free energy at 298.15 K (kcal/mol): -1493.042203844