Molecule SMILES: c1(nnc2n1nno2)O
Rotational constants A, B, C (GHz): 3.69884, 1.79143, 1.2069
Dipole moment mu (Debye): 2.7214
Isotropic polarizability alpha (Bohr^3): 54.37
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0883
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 876.5357
Zero-point vibrational energy (Hartree): 0.054972
Internal energy at 0 K (Hartree): -500.839248
Internal energy at 298.15 K (Hartree): -500.833158
Enthalpy at 298.15 K (Hartree): -500.832214
Free energy at 298.15 K (Hartree): -500.869784
Heat capacity at 298.15 K (cal/mol K): 22.775
Atomization energy at 0 K (kcal/mol): -1002.111792712
Atomization energy at 298.15 K (kcal/mol): -1007.17704536
Atomization enthalpy at 298.15 K (kcal/mol): -1012.508989333
Atomization free energy at 298.15 K (kcal/mol): -930.391279066