Molecule SMILES: c1c(nc[nH]1)CC2CC2
Rotational constants A, B, C (GHz): 4.7758, 0.9206, 0.83209
Dipole moment mu (Debye): 3.4499
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1405.0063
Zero-point vibrational energy (Hartree): 0.161689
Internal energy at 0 K (Hartree): -382.097935
Internal energy at 298.15 K (Hartree): -382.089767
Enthalpy at 298.15 K (Hartree): -382.088823
Free energy at 298.15 K (Hartree): -382.131859
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1882.5765732111
Atomization energy at 298.15 K (kcal/mol): -1894.3379743981
Atomization enthalpy at 298.15 K (kcal/mol): -1905.006882416
Atomization free energy at 298.15 K (kcal/mol): -1754.2491001841