Molecule SMILES: CC1(C)C2NCC12C#N
Rotational constants A, B, C (GHz): 2.21193, 1.66016, 1.17985
Dipole moment mu (Debye): 3.5129
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1108.7842
Zero-point vibrational energy (Hartree): 0.159272
Internal energy at 0 K (Hartree): -382.046571
Internal energy at 298.15 K (Hartree): -382.037678
Enthalpy at 298.15 K (Hartree): -382.036734
Free energy at 298.15 K (Hartree): -382.079618
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1850.345200935
Atomization energy at 298.15 K (kcal/mol): -1861.6516580971
Atomization enthalpy at 298.15 K (kcal/mol): -1872.320566115
Atomization free energy at 298.15 K (kcal/mol): -1721.467402515