Molecule SMILES: CC1(C)CNC(C1)C#N
Rotational constants A, B, C (GHz): 2.91463, 1.1919, 1.08712
Dipole moment mu (Debye): 3.6075
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1221.1042
Zero-point vibrational energy (Hartree): 0.183352
Internal energy at 0 K (Hartree): -383.294454
Internal energy at 298.15 K (Hartree): -383.285057
Enthalpy at 298.15 K (Hartree): -383.284113
Free energy at 298.15 K (Hartree): -383.328798
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -2005.551394468
Atomization energy at 298.15 K (kcal/mol): -2018.3186925821
Atomization enthalpy at 298.15 K (kcal/mol): -2030.17359261
Atomization free energy at 298.15 K (kcal/mol): -1864.116513449