Molecule SMILES: N#CC12CC3N=CN1C23
Rotational constants A, B, C (GHz): 4.42742, 1.41498, 1.2786
Dipole moment mu (Debye): 3.1379
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 948.0208
Zero-point vibrational energy (Hartree): 0.103227
Internal energy at 0 K (Hartree): -395.694187
Internal energy at 298.15 K (Hartree): -395.687826
Enthalpy at 298.15 K (Hartree): -395.686882
Free energy at 298.15 K (Hartree): -395.724904
Heat capacity at 298.15 K (cal/mol K): 25.116
Atomization energy at 0 K (kcal/mol): -1481.302137963
Atomization energy at 298.15 K (kcal/mol): -1489.754056684
Atomization enthalpy at 298.15 K (kcal/mol): -1497.457984677
Atomization free energy at 298.15 K (kcal/mol): -1384.081541084