Molecule SMILES: Cc1nc(on1)N(=O)=O
Rotational constants A, B, C (GHz): 4.70202, 1.14271, 0.92458
Dipole moment mu (Debye): 3.4679
Isotropic polarizability alpha (Bohr^3): 60.99
HOMO energy (Hartree): -0.3171
LUMO energy (Hartree): -0.1208
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1163.1075
Zero-point vibrational energy (Hartree): 0.076305
Internal energy at 0 K (Hartree): -505.848706
Internal energy at 298.15 K (Hartree): -505.841165
Enthalpy at 298.15 K (Hartree): -505.840221
Free energy at 298.15 K (Hartree): -505.881891
Heat capacity at 298.15 K (cal/mol K): 25.871
Atomization energy at 0 K (kcal/mol): -1168.579262759
Atomization energy at 298.15 K (kcal/mol): -1174.511732845
Atomization enthalpy at 298.15 K (kcal/mol): -1181.0296688281
Atomization free energy at 298.15 K (kcal/mol): -1085.510248848