Molecule SMILES: c1c(nncn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.22065, 1.35908, 1.02804
Dipole moment mu (Debye): 3.2513
Isotropic polarizability alpha (Bohr^3): 61.25
HOMO energy (Hartree): -0.2753
LUMO energy (Hartree): -0.121
HOMO-LUMO gap (Hartree): 0.1543
Electronic spatial extent r2 (Bohr^2): 1022.0419
Zero-point vibrational energy (Hartree): 0.066366
Internal energy at 0 K (Hartree): -484.774464
Internal energy at 298.15 K (Hartree): -484.767783
Enthalpy at 298.15 K (Hartree): -484.766839
Free energy at 298.15 K (Hartree): -484.807032
Heat capacity at 298.15 K (cal/mol K): 23.339
Atomization energy at 0 K (kcal/mol): -1110.063421
Atomization energy at 298.15 K (kcal/mol): -1115.646996082
Atomization enthalpy at 298.15 K (kcal/mol): -1121.57193606
Atomization free energy at 298.15 K (kcal/mol): -1033.240631675