Molecule SMILES: Cn1nc(nn1)C2CC2
Rotational constants A, B, C (GHz): 5.69854, 0.98556, 0.90489
Dipole moment mu (Debye): 2.1882
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1309.46
Zero-point vibrational energy (Hartree): 0.137594
Internal energy at 0 K (Hartree): -414.171089
Internal energy at 298.15 K (Hartree): -414.162981
Enthalpy at 298.15 K (Hartree): -414.162037
Free energy at 298.15 K (Hartree): -414.204636
Heat capacity at 298.15 K (cal/mol K): 29.094
Atomization energy at 0 K (kcal/mol): -1631.273023909
Atomization energy at 298.15 K (kcal/mol): -1641.29371513
Atomization enthalpy at 298.15 K (kcal/mol): -1650.776631138
Atomization free energy at 298.15 K (kcal/mol): -1515.463727923