Molecule SMILES: N#CC12CNC1CCN2
Rotational constants A, B, C (GHz): 2.33725, 1.70766, 1.29893
Dipole moment mu (Debye): 4.2981
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1031.6316
Zero-point vibrational energy (Hartree): 0.151103
Internal energy at 0 K (Hartree): -398.116223
Internal energy at 298.15 K (Hartree): -398.108544
Enthalpy at 298.15 K (Hartree): -398.107599
Free energy at 298.15 K (Hartree): -398.148477
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1745.448286459
Atomization energy at 298.15 K (kcal/mol): -1756.627359294
Atomization enthalpy at 298.15 K (kcal/mol): -1766.702643798
Atomization free energy at 298.15 K (kcal/mol): -1622.450247369