Molecule SMILES: NC1CN2CC12C#N
Rotational constants A, B, C (GHz): 3.27492, 1.83305, 1.44466
Dipole moment mu (Debye): 4.0474
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 880.9568
Zero-point vibrational energy (Hartree): 0.120373
Internal energy at 0 K (Hartree): -358.800562
Internal energy at 298.15 K (Hartree): -358.793326
Enthalpy at 298.15 K (Hartree): -358.792382
Free energy at 298.15 K (Hartree): -358.83193
Heat capacity at 298.15 K (cal/mol K): 27.292
Atomization energy at 0 K (kcal/mol): -1451.558838872
Atomization energy at 298.15 K (kcal/mol): -1460.349612453
Atomization enthalpy at 298.15 K (kcal/mol): -1468.64716396
Atomization free energy at 298.15 K (kcal/mol): -1350.502906985