Molecule SMILES: c1(noc(=O)o1)N(=O)=O
Rotational constants A, B, C (GHz): 4.76239, 1.19324, 0.95417
Dipole moment mu (Debye): 0.093
Isotropic polarizability alpha (Bohr^3): 50.06
HOMO energy (Hartree): -0.3315
LUMO energy (Hartree): -0.1399
HOMO-LUMO gap (Hartree): 0.1916
Electronic spatial extent r2 (Bohr^2): 1061.2827
Zero-point vibrational energy (Hartree): 0.04071
Internal energy at 0 K (Hartree): -561.657914
Internal energy at 298.15 K (Hartree): -561.651207
Enthalpy at 298.15 K (Hartree): -561.650263
Free energy at 298.15 K (Hartree): -561.690197
Heat capacity at 298.15 K (cal/mol K): 22.941
Atomization energy at 0 K (kcal/mol): -924.793271277
Atomization energy at 298.15 K (kcal/mol): -928.582798128
Atomization enthalpy at 298.15 K (kcal/mol): -933.321746096
Atomization free energy at 298.15 K (kcal/mol): -861.0107464811