Molecule SMILES: c1cc2c(nc1)CCC2
Rotational constants A, B, C (GHz): 3.57957, 1.54783, 1.11083
Dipole moment mu (Debye): 2.0704
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1079.1476
Zero-point vibrational energy (Hartree): 0.152334
Internal energy at 0 K (Hartree): -364.897576
Internal energy at 298.15 K (Hartree): -364.890848
Enthalpy at 298.15 K (Hartree): -364.889904
Free energy at 298.15 K (Hartree): -364.928616
Heat capacity at 298.15 K (cal/mol K): 27.244
Atomization energy at 0 K (kcal/mol): -1905.7962887381
Atomization energy at 298.15 K (kcal/mol): -1917.5733776501
Atomization enthalpy at 298.15 K (kcal/mol): -1927.649289663
Atomization free energy at 298.15 K (kcal/mol): -1782.6526675601