Molecule SMILES: c1c2c([nH]n1)C=CCC2
Rotational constants A, B, C (GHz): 3.62995, 1.54809, 1.11547
Dipole moment mu (Debye): 2.4199
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1051.1302
Zero-point vibrational energy (Hartree): 0.140836
Internal energy at 0 K (Hartree): -380.914078
Internal energy at 298.15 K (Hartree): -380.907306
Enthalpy at 298.15 K (Hartree): -380.906361
Free energy at 298.15 K (Hartree): -380.945097
Heat capacity at 298.15 K (cal/mol K): 27.271
Atomization energy at 0 K (kcal/mol): -1767.547270912
Atomization energy at 298.15 K (kcal/mol): -1778.407569175
Atomization enthalpy at 298.15 K (kcal/mol): -1787.889857674
Atomization free energy at 298.15 K (kcal/mol): -1650.767846012