Molecule SMILES: c1cnc(nc1)N2CC2
Rotational constants A, B, C (GHz): 4.4881, 1.27631, 1.03297
Dipole moment mu (Debye): 1.4847
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1125.3669
Zero-point vibrational energy (Hartree): 0.127396
Internal energy at 0 K (Hartree): -396.957442
Internal energy at 298.15 K (Hartree): -396.950352
Enthalpy at 298.15 K (Hartree): -396.949408
Free energy at 298.15 K (Hartree): -396.989424
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1646.154399844
Atomization energy at 298.15 K (kcal/mol): -1655.925969992
Atomization enthalpy at 298.15 K (kcal/mol): -1664.815889995
Atomization free energy at 298.15 K (kcal/mol): -1536.356640078