Molecule SMILES: CC12C3CC3C1C2C#N
Rotational constants A, B, C (GHz): 2.40197, 1.64941, 1.2311
Dipole moment mu (Debye): 4.5585
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1067.0238
Zero-point vibrational energy (Hartree): 0.147559
Internal energy at 0 K (Hartree): -364.756349
Internal energy at 298.15 K (Hartree): -364.748354
Enthalpy at 298.15 K (Hartree): -364.74741
Free energy at 298.15 K (Hartree): -364.788533
Heat capacity at 298.15 K (cal/mol K): 31.402
Atomization energy at 0 K (kcal/mol): -1817.1750751951
Atomization energy at 298.15 K (kcal/mol): -1828.1571102041
Atomization enthalpy at 298.15 K (kcal/mol): -1838.233022217
Atomization free energy at 298.15 K (kcal/mol): -1694.749324313