Molecule SMILES: CC1(NC2CC12)C#N
Rotational constants A, B, C (GHz): 3.7556, 1.79365, 1.55444
Dipole moment mu (Debye): 3.082
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 861.6485
Zero-point vibrational energy (Hartree): 0.130856
Internal energy at 0 K (Hartree): -342.749946
Internal energy at 298.15 K (Hartree): -342.742583
Enthalpy at 298.15 K (Hartree): -342.741639
Free energy at 298.15 K (Hartree): -342.781196
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1568.401014672
Atomization energy at 298.15 K (kcal/mol): -1578.0012748631
Atomization enthalpy at 298.15 K (kcal/mol): -1586.891822375
Atomization free energy at 298.15 K (kcal/mol): -1460.893662756