Molecule SMILES: c1nc2c(o1)n[nH]n2
Rotational constants A, B, C (GHz): 5.69018, 2.39912, 1.68759
Dipole moment mu (Debye): 1.0849
Isotropic polarizability alpha (Bohr^3): 52.81
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 660.826
Zero-point vibrational energy (Hartree): 0.064901
Internal energy at 0 K (Hartree): -409.628674
Internal energy at 298.15 K (Hartree): -409.623779
Enthalpy at 298.15 K (Hartree): -409.622835
Free energy at 298.15 K (Hartree): -409.657618
Heat capacity at 298.15 K (cal/mol K): 18.611
Atomization energy at 0 K (kcal/mol): -1059.102787601
Atomization energy at 298.15 K (kcal/mol): -1064.918541013
Atomization enthalpy at 298.15 K (kcal/mol): -1070.251112495
Atomization free energy at 298.15 K (kcal/mol): -989.389047737