Molecule SMILES: c1c2c([nH]n1)CC=C2
Rotational constants A, B, C (GHz): 5.23129, 2.09405, 1.50939
Dipole moment mu (Debye): 2.5955
Isotropic polarizability alpha (Bohr^3): 68.89
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 781.5451
Zero-point vibrational energy (Hartree): 0.11144
Internal energy at 0 K (Hartree): -341.607217
Internal energy at 298.15 K (Hartree): -341.601534
Enthalpy at 298.15 K (Hartree): -341.600589
Free energy at 298.15 K (Hartree): -341.636751
Heat capacity at 298.15 K (cal/mol K): 22.776
Atomization energy at 0 K (kcal/mol): -1479.179902525
Atomization energy at 298.15 K (kcal/mol): -1488.0572723481
Atomization enthalpy at 298.15 K (kcal/mol): -1495.761200341
Atomization free energy at 298.15 K (kcal/mol): -1383.9667069371