Molecule SMILES: c1c(oc(n1)N)N(=O)=O
Rotational constants A, B, C (GHz): 4.48616, 1.17603, 0.93215
Dipole moment mu (Debye): 5.5525
Isotropic polarizability alpha (Bohr^3): 66.3
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 1131.0069
Zero-point vibrational energy (Hartree): 0.078106
Internal energy at 0 K (Hartree): -505.890361
Internal energy at 298.15 K (Hartree): -505.883028
Enthalpy at 298.15 K (Hartree): -505.882084
Free energy at 298.15 K (Hartree): -505.922535
Heat capacity at 298.15 K (cal/mol K): 26.546
Atomization energy at 0 K (kcal/mol): -1194.718150154
Atomization energy at 298.15 K (kcal/mol): -1200.781142112
Atomization enthalpy at 298.15 K (kcal/mol): -1207.2990780951
Atomization free energy at 298.15 K (kcal/mol): -1111.014724644