Molecule SMILES: Cn1cc2c(n1)[nH]nn2
Rotational constants A, B, C (GHz): 5.52466, 1.31639, 1.07025
Dipole moment mu (Debye): 4.121
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1048.6646
Zero-point vibrational energy (Hartree): 0.104139
Internal energy at 0 K (Hartree): -429.026721
Internal energy at 298.15 K (Hartree): -429.019727
Enthalpy at 298.15 K (Hartree): -429.018782
Free energy at 298.15 K (Hartree): -429.058692
Heat capacity at 298.15 K (cal/mol K): 25.877
Atomization energy at 0 K (kcal/mol): -1392.419253167
Atomization energy at 298.15 K (kcal/mol): -1400.472703673
Atomization enthalpy at 298.15 K (kcal/mol): -1408.176004157
Atomization free energy at 298.15 K (kcal/mol): -1295.369338736