Molecule SMILES: Cc1nc(no1)N(=O)=O
Rotational constants A, B, C (GHz): 4.72708, 1.13349, 0.9195
Dipole moment mu (Debye): 5.2314
Isotropic polarizability alpha (Bohr^3): 60.06
HOMO energy (Hartree): -0.3074
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1166.2808
Zero-point vibrational energy (Hartree): 0.076253
Internal energy at 0 K (Hartree): -505.853761
Internal energy at 298.15 K (Hartree): -505.84608
Enthalpy at 298.15 K (Hartree): -505.845136
Free energy at 298.15 K (Hartree): -505.887777
Heat capacity at 298.15 K (cal/mol K): 25.838
Atomization energy at 0 K (kcal/mol): -1171.751320754
Atomization energy at 298.15 K (kcal/mol): -1177.59593958
Atomization enthalpy at 298.15 K (kcal/mol): -1184.1138755631
Atomization free energy at 298.15 K (kcal/mol): -1089.203766822