Molecule SMILES: CC1C2CC2(C#N)N1C
Rotational constants A, B, C (GHz): 3.11399, 1.29014, 1.0882
Dipole moment mu (Debye): 4.8637
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1166.4386
Zero-point vibrational energy (Hartree): 0.158689
Internal energy at 0 K (Hartree): -382.041341
Internal energy at 298.15 K (Hartree): -382.032442
Enthalpy at 298.15 K (Hartree): -382.031498
Free energy at 298.15 K (Hartree): -382.074566
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1847.0633288651
Atomization energy at 298.15 K (kcal/mol): -1858.3660209731
Atomization enthalpy at 298.15 K (kcal/mol): -1869.034928991
Atomization free energy at 298.15 K (kcal/mol): -1718.2972270471