Molecule SMILES: c1cc-2n[nH]nnc2c1
Rotational constants A, B, C (GHz): 4.02445, 1.7547, 1.22193
Dipole moment mu (Debye): 1.8823
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0788
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 914.6844
Zero-point vibrational energy (Hartree): 0.092805
Internal energy at 0 K (Hartree): -411.761946
Internal energy at 298.15 K (Hartree): -411.756083
Enthalpy at 298.15 K (Hartree): -411.755139
Free energy at 298.15 K (Hartree): -411.792034
Heat capacity at 298.15 K (cal/mol K): 23.708
Atomization energy at 0 K (kcal/mol): -1375.21734895
Atomization energy at 298.15 K (kcal/mol): -1383.0925869
Atomization enthalpy at 298.15 K (kcal/mol): -1390.203518888
Atomization free energy at 298.15 K (kcal/mol): -1283.979422877