Molecule SMILES: c1c2c([nH]c1O)nno2
Rotational constants A, B, C (GHz): 5.3966, 1.29576, 1.04488
Dipole moment mu (Debye): 5.7936
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1015.1479
Zero-point vibrational energy (Hartree): 0.07848
Internal energy at 0 K (Hartree): -468.785342
Internal energy at 298.15 K (Hartree): -468.778421
Enthalpy at 298.15 K (Hartree): -468.777476
Free energy at 298.15 K (Hartree): -468.816432
Heat capacity at 298.15 K (cal/mol K): 26.291
Atomization energy at 0 K (kcal/mol): -1265.493635246
Atomization energy at 298.15 K (kcal/mol): -1271.815788421
Atomization enthalpy at 298.15 K (kcal/mol): -1278.333096895
Atomization free energy at 298.15 K (kcal/mol): -1181.3660136521