Molecule SMILES: c1c(ncnn1)N(=O)=O
Rotational constants A, B, C (GHz): 4.30626, 1.33011, 1.01622
Dipole moment mu (Debye): 1.1613
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): -0.131
HOMO-LUMO gap (Hartree): 0.1427
Electronic spatial extent r2 (Bohr^2): 1029.7012
Zero-point vibrational energy (Hartree): 0.066388
Internal energy at 0 K (Hartree): -484.77562
Internal energy at 298.15 K (Hartree): -484.768952
Enthalpy at 298.15 K (Hartree): -484.768008
Free energy at 298.15 K (Hartree): -484.808033
Heat capacity at 298.15 K (cal/mol K): 23.317
Atomization energy at 0 K (kcal/mol): -1110.788821404
Atomization energy at 298.15 K (kcal/mol): -1116.380554103
Atomization enthalpy at 298.15 K (kcal/mol): -1122.305494081
Atomization free energy at 298.15 K (kcal/mol): -1033.868768184