Molecule SMILES: NC1(CN2CC12)C#N
Rotational constants A, B, C (GHz): 3.97845, 1.73762, 1.53725
Dipole moment mu (Debye): 3.3107
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 848.1231
Zero-point vibrational energy (Hartree): 0.119967
Internal energy at 0 K (Hartree): -358.795299
Internal energy at 298.15 K (Hartree): -358.788053
Enthalpy at 298.15 K (Hartree): -358.787109
Free energy at 298.15 K (Hartree): -358.826552
Heat capacity at 298.15 K (cal/mol K): 27.356
Atomization energy at 0 K (kcal/mol): -1448.256259005
Atomization energy at 298.15 K (kcal/mol): -1457.040757496
Atomization enthalpy at 298.15 K (kcal/mol): -1465.338309003
Atomization free energy at 298.15 K (kcal/mol): -1347.128163583