Molecule SMILES: c1c(cc(=O)oc1N)N
Rotational constants A, B, C (GHz): 2.05374, 1.79673, 0.95939
Dipole moment mu (Debye): 6.2416
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1147.6546
Zero-point vibrational energy (Hartree): 0.113628
Internal energy at 0 K (Hartree): -454.021917
Internal energy at 298.15 K (Hartree): -454.013822
Enthalpy at 298.15 K (Hartree): -454.012877
Free energy at 298.15 K (Hartree): -454.054106
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -1562.208128351
Atomization energy at 298.15 K (kcal/mol): -1570.4598717011
Atomization enthalpy at 298.15 K (kcal/mol): -1578.75616819
Atomization free energy at 298.15 K (kcal/mol): -1459.021803409