Molecule SMILES: CN1C2(C)CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.13703, 1.31434, 1.10223
Dipole moment mu (Debye): 4.5814
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1153.3001
Zero-point vibrational energy (Hartree): 0.158477
Internal energy at 0 K (Hartree): -382.017478
Internal energy at 298.15 K (Hartree): -382.008709
Enthalpy at 298.15 K (Hartree): -382.007765
Free energy at 298.15 K (Hartree): -382.050448
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1832.089081598
Atomization energy at 298.15 K (kcal/mol): -1843.4733498761
Atomization enthalpy at 298.15 K (kcal/mol): -1854.142257894
Atomization free energy at 298.15 K (kcal/mol): -1703.1629649851