Molecule SMILES: CN1C2C3CC2(C#N)C13
Rotational constants A, B, C (GHz): 2.37975, 1.91041, 1.21991
Dipole moment mu (Debye): 3.3313
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1018.971
Zero-point vibrational energy (Hartree): 0.136289
Internal energy at 0 K (Hartree): -380.784811
Internal energy at 298.15 K (Hartree): -380.777286
Enthalpy at 298.15 K (Hartree): -380.776342
Free energy at 298.15 K (Hartree): -380.81661
Heat capacity at 298.15 K (cal/mol K): 29.362
Atomization energy at 0 K (kcal/mol): -1686.431065009
Atomization energy at 298.15 K (kcal/mol): -1696.8188489951
Atomization enthalpy at 298.15 K (kcal/mol): -1706.301765003
Atomization free energy at 298.15 K (kcal/mol): -1570.1410971291