Molecule SMILES: c1c2c(n[nH]1)CC=C2
Rotational constants A, B, C (GHz): 5.15508, 2.13551, 1.52417
Dipole moment mu (Debye): 1.6642
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0007
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 776.458
Zero-point vibrational energy (Hartree): 0.111229
Internal energy at 0 K (Hartree): -341.611251
Internal energy at 298.15 K (Hartree): -341.60556
Enthalpy at 298.15 K (Hartree): -341.604616
Free energy at 298.15 K (Hartree): -341.640732
Heat capacity at 298.15 K (cal/mol K): 22.989
Atomization energy at 0 K (kcal/mol): -1481.711273831
Atomization energy at 298.15 K (kcal/mol): -1490.5836235821
Atomization enthalpy at 298.15 K (kcal/mol): -1498.288179084
Atomization free energy at 298.15 K (kcal/mol): -1386.4648202661