Molecule SMILES: c1[nH]c2c(n1)C=CCC2
Rotational constants A, B, C (GHz): 3.5922, 1.58626, 1.12882
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.189
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.1892
Electronic spatial extent r2 (Bohr^2): 1042.8304
Zero-point vibrational energy (Hartree): 0.14056
Internal energy at 0 K (Hartree): -380.931257
Internal energy at 298.15 K (Hartree): -380.924459
Enthalpy at 298.15 K (Hartree): -380.923515
Free energy at 298.15 K (Hartree): -380.962283
Heat capacity at 298.15 K (cal/mol K): 27.411
Atomization energy at 0 K (kcal/mol): -1778.3272480231
Atomization energy at 298.15 K (kcal/mol): -1789.1712310521
Atomization enthalpy at 298.15 K (kcal/mol): -1798.65414706
Atomization free energy at 298.15 K (kcal/mol): -1661.5522156861