Molecule SMILES: c1c(ncnn1)C2CC2
Rotational constants A, B, C (GHz): 4.55631, 1.14932, 0.98916
Dipole moment mu (Debye): 3.8788
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0637
HOMO-LUMO gap (Hartree): 0.1701
Electronic spatial extent r2 (Bohr^2): 1175.4766
Zero-point vibrational energy (Hartree): 0.126511
Internal energy at 0 K (Hartree): -396.927359
Internal energy at 298.15 K (Hartree): -396.920163
Enthalpy at 298.15 K (Hartree): -396.919219
Free energy at 298.15 K (Hartree): -396.959559
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1627.2770465971
Atomization energy at 298.15 K (kcal/mol): -1636.9821007911
Atomization enthalpy at 298.15 K (kcal/mol): -1645.872020794
Atomization free energy at 298.15 K (kcal/mol): -1517.6160837931