Molecule SMILES: CCc1nc2n(n1)CC2
Rotational constants A, B, C (GHz): 5.18934, 1.04362, 0.9339
Dipole moment mu (Debye): 3.1018
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1297.4251
Zero-point vibrational energy (Hartree): 0.149673
Internal energy at 0 K (Hartree): -398.127438
Internal energy at 298.15 K (Hartree): -398.119226
Enthalpy at 298.15 K (Hartree): -398.118282
Free energy at 298.15 K (Hartree): -398.161448
Heat capacity at 298.15 K (cal/mol K): 29.552
Atomization energy at 0 K (kcal/mol): -1752.485799894
Atomization energy at 298.15 K (kcal/mol): -1763.3304104321
Atomization enthalpy at 298.15 K (kcal/mol): -1773.406322445
Atomization free energy at 298.15 K (kcal/mol): -1630.5896666081