Molecule SMILES: N#CC12CN1C1CNC21
Rotational constants A, B, C (GHz): 4.05742, 1.30329, 1.18988
Dipole moment mu (Debye): 5.2058
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1040.9694
Zero-point vibrational energy (Hartree): 0.126149
Internal energy at 0 K (Hartree): -396.851294
Internal energy at 298.15 K (Hartree): -396.844218
Enthalpy at 298.15 K (Hartree): -396.843274
Free energy at 298.15 K (Hartree): -396.882715
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1579.545574512
Atomization energy at 298.15 K (kcal/mol): -1589.3259297861
Atomization enthalpy at 298.15 K (kcal/mol): -1598.215849789
Atomization free energy at 298.15 K (kcal/mol): -1469.395782197