Molecule SMILES: CC1C2CC2C1(N)C#N
Rotational constants A, B, C (GHz): 2.41625, 1.44553, 1.28384
Dipole moment mu (Debye): 3.055
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1096.3055
Zero-point vibrational energy (Hartree): 0.159618
Internal energy at 0 K (Hartree): -382.05232
Internal energy at 298.15 K (Hartree): -382.04345
Enthalpy at 298.15 K (Hartree): -382.042506
Free energy at 298.15 K (Hartree): -382.085374
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1853.9527501761
Atomization energy at 298.15 K (kcal/mol): -1865.2736400451
Atomization enthalpy at 298.15 K (kcal/mol): -1875.942548063
Atomization free energy at 298.15 K (kcal/mol): -1725.0793443191