Molecule SMILES: C1CC(=CCC1=O)C#N
Rotational constants A, B, C (GHz): 4.43069, 0.99885, 0.85057
Dipole moment mu (Debye): 2.2612
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1284.8024
Zero-point vibrational energy (Hartree): 0.125165
Internal energy at 0 K (Hartree): -400.804322
Internal energy at 298.15 K (Hartree): -400.796329
Enthalpy at 298.15 K (Hartree): -400.795384
Free energy at 298.15 K (Hartree): -400.837412
Heat capacity at 298.15 K (cal/mol K): 29.508
Atomization energy at 0 K (kcal/mol): -1710.9453316031
Atomization energy at 298.15 K (kcal/mol): -1720.1508886331
Atomization enthalpy at 298.15 K (kcal/mol): -1729.040181127
Atomization free energy at 298.15 K (kcal/mol): -1602.2030419751