Molecule SMILES: N#CC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 2.55238, 1.60525, 1.15088
Dipole moment mu (Debye): 6.1392
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1031.6513
Zero-point vibrational energy (Hartree): 0.101694
Internal energy at 0 K (Hartree): -395.693107
Internal energy at 298.15 K (Hartree): -395.685433
Enthalpy at 298.15 K (Hartree): -395.684489
Free energy at 298.15 K (Hartree): -395.725389
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1480.624428243
Atomization energy at 298.15 K (kcal/mol): -1488.252427647
Atomization enthalpy at 298.15 K (kcal/mol): -1495.95635564
Atomization free energy at 298.15 K (kcal/mol): -1384.385882949