Molecule SMILES: c1[nH]c2c(n1)c(n[nH]2)O
Rotational constants A, B, C (GHz): 3.51838, 1.68083, 1.13781
Dipole moment mu (Debye): 5.1835
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 961.1688
Zero-point vibrational energy (Hartree): 0.092842
Internal energy at 0 K (Hartree): -448.941495
Internal energy at 298.15 K (Hartree): -448.934547
Enthalpy at 298.15 K (Hartree): -448.933603
Free energy at 298.15 K (Hartree): -448.972611
Heat capacity at 298.15 K (cal/mol K): 26.538
Atomization energy at 0 K (kcal/mol): -1351.210109628
Atomization energy at 298.15 K (kcal/mol): -1358.403872804
Atomization enthalpy at 298.15 K (kcal/mol): -1365.514804792
Atomization free energy at 298.15 K (kcal/mol): -1260.361239135