Molecule SMILES: c1(c(oc(=O)o1)N)N
Rotational constants A, B, C (GHz): 3.60802, 1.95897, 1.28092
Dipole moment mu (Debye): 5.226
Isotropic polarizability alpha (Bohr^3): 53.51
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 864.9687
Zero-point vibrational energy (Hartree): 0.084719
Internal energy at 0 K (Hartree): -451.838037
Internal energy at 298.15 K (Hartree): -451.830983
Enthalpy at 298.15 K (Hartree): -451.830039
Free energy at 298.15 K (Hartree): -451.869106
Heat capacity at 298.15 K (cal/mol K): 26.194
Atomization energy at 0 K (kcal/mol): -1214.33659153
Atomization energy at 298.15 K (kcal/mol): -1220.574658499
Atomization enthalpy at 298.15 K (kcal/mol): -1227.093221991
Atomization free energy at 298.15 K (kcal/mol): -1132.689513013