Molecule SMILES: c1cc2c(nc1)non2
Rotational constants A, B, C (GHz): 4.01604, 1.76502, 1.22614
Dipole moment mu (Debye): 4.6208
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): -0.1053
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 897.5138
Zero-point vibrational energy (Hartree): 0.081137
Internal energy at 0 K (Hartree): -431.654737
Internal energy at 298.15 K (Hartree): -431.649186
Enthalpy at 298.15 K (Hartree): -431.648242
Free energy at 298.15 K (Hartree): -431.684667
Heat capacity at 298.15 K (cal/mol K): 21.952
Atomization energy at 0 K (kcal/mol): -1320.2136750641
Atomization energy at 298.15 K (kcal/mol): -1327.396143078
Atomization enthalpy at 298.15 K (kcal/mol): -1333.914079061
Atomization free energy at 298.15 K (kcal/mol): -1235.614166702