Molecule SMILES: c1c(cn[nH]1)N(=O)=O
Rotational constants A, B, C (GHz): 5.51228, 1.65607, 1.27348
Dipole moment mu (Debye): 4.5677
Isotropic polarizability alpha (Bohr^3): 56.21
HOMO energy (Hartree): -0.2858
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 842.8877
Zero-point vibrational energy (Hartree): 0.074365
Internal energy at 0 K (Hartree): -430.654601
Internal energy at 298.15 K (Hartree): -430.64858
Enthalpy at 298.15 K (Hartree): -430.647636
Free energy at 298.15 K (Hartree): -430.685269
Heat capacity at 298.15 K (cal/mol K): 21.531
Atomization energy at 0 K (kcal/mol): -1087.3005320251
Atomization energy at 298.15 K (kcal/mol): -1093.298263047
Atomization enthalpy at 298.15 K (kcal/mol): -1099.223830534
Atomization free energy at 298.15 K (kcal/mol): -1012.035220038