Molecule SMILES: CC1(C#N)C2CC1C=C2
Rotational constants A, B, C (GHz): 2.57508, 1.84907, 1.36615
Dipole moment mu (Debye): 4.0494
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2391
Electronic spatial extent r2 (Bohr^2): 982.5531
Zero-point vibrational energy (Hartree): 0.148655
Internal energy at 0 K (Hartree): -364.79318
Internal energy at 298.15 K (Hartree): -364.785515
Enthalpy at 298.15 K (Hartree): -364.784571
Free energy at 298.15 K (Hartree): -364.824874
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1840.286859174
Atomization energy at 298.15 K (kcal/mol): -1851.475972153
Atomization enthalpy at 298.15 K (kcal/mol): -1861.551884166
Atomization free energy at 298.15 K (kcal/mol): -1717.553628882