Molecule SMILES: CC12CC1(C#N)N1CC21
Rotational constants A, B, C (GHz): 2.36517, 1.71434, 1.36309
Dipole moment mu (Debye): 4.5741
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1007.7698
Zero-point vibrational energy (Hartree): 0.136191
Internal energy at 0 K (Hartree): -380.825347
Internal energy at 298.15 K (Hartree): -380.817452
Enthalpy at 298.15 K (Hartree): -380.816508
Free energy at 298.15 K (Hartree): -380.857569
Heat capacity at 298.15 K (cal/mol K): 30.404
Atomization energy at 0 K (kcal/mol): -1711.8677698331
Atomization energy at 298.15 K (kcal/mol): -1722.0233754891
Atomization enthalpy at 298.15 K (kcal/mol): -1731.506291497
Atomization free energy at 298.15 K (kcal/mol): -1595.8432382601