Molecule SMILES: OC12CC(C1)C(=C2)C#N
Rotational constants A, B, C (GHz): 4.21678, 1.12823, 1.03307
Dipole moment mu (Debye): 4.0167
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0525
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1143.8706
Zero-point vibrational energy (Hartree): 0.12519
Internal energy at 0 K (Hartree): -400.733704
Internal energy at 298.15 K (Hartree): -400.726249
Enthalpy at 298.15 K (Hartree): -400.725305
Free energy at 298.15 K (Hartree): -400.765485
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1666.6319010411
Atomization energy at 298.15 K (kcal/mol): -1676.1750579131
Atomization enthalpy at 298.15 K (kcal/mol): -1685.064977916
Atomization free energy at 298.15 K (kcal/mol): -1557.0682021321