Molecule SMILES: c12[nH]c(nn1nnn2)O
Rotational constants A, B, C (GHz): 5.76511, 1.38447, 1.11638
Dipole moment mu (Debye): 7.1095
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 949.7681
Zero-point vibrational energy (Hartree): 0.068665
Internal energy at 0 K (Hartree): -481.007527
Internal energy at 298.15 K (Hartree): -481.001368
Enthalpy at 298.15 K (Hartree): -481.000423
Free energy at 298.15 K (Hartree): -481.038018
Heat capacity at 298.15 K (cal/mol K): 23.385
Atomization energy at 0 K (kcal/mol): -1095.437441228
Atomization energy at 298.15 K (kcal/mol): -1101.347948499
Atomization enthalpy at 298.15 K (kcal/mol): -1107.272260968
Atomization free energy at 298.15 K (kcal/mol): -1016.951125544