Molecule SMILES: c1cnoc1N(=O)=O
Rotational constants A, B, C (GHz): 5.60737, 1.73209, 1.32332
Dipole moment mu (Debye): 3.8306
Isotropic polarizability alpha (Bohr^3): 53.55
HOMO energy (Hartree): -0.3081
LUMO energy (Hartree): -0.1126
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 809.6986
Zero-point vibrational energy (Hartree): 0.060579
Internal energy at 0 K (Hartree): -450.492756
Internal energy at 298.15 K (Hartree): -450.486813
Enthalpy at 298.15 K (Hartree): -450.485869
Free energy at 298.15 K (Hartree): -450.523509
Heat capacity at 298.15 K (cal/mol K): 20.768
Atomization energy at 0 K (kcal/mol): -998.012276415
Atomization energy at 298.15 K (kcal/mol): -1003.170400395
Atomization enthalpy at 298.15 K (kcal/mol): -1008.502971877
Atomization free energy at 298.15 K (kcal/mol): -929.537866826