Molecule SMILES: N#CC12CNC1CC=C2
Rotational constants A, B, C (GHz): 2.57333, 1.63039, 1.30226
Dipole moment mu (Debye): 3.4618
Isotropic polarizability alpha (Bohr^3): 77.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1016.3188
Zero-point vibrational energy (Hartree): 0.138532
Internal energy at 0 K (Hartree): -380.872814
Internal energy at 298.15 K (Hartree): -380.865422
Enthalpy at 298.15 K (Hartree): -380.864478
Free energy at 298.15 K (Hartree): -380.904632
Heat capacity at 298.15 K (cal/mol K): 28.839
Atomization energy at 0 K (kcal/mol): -1741.653739536
Atomization energy at 298.15 K (kcal/mol): -1752.1249822191
Atomization enthalpy at 298.15 K (kcal/mol): -1761.607898227
Atomization free energy at 298.15 K (kcal/mol): -1625.375694327