Molecule SMILES: N=COC1=NOC(=O)O1
Rotational constants A, B, C (GHz): 7.28902, 0.89799, 0.80112
Dipole moment mu (Debye): 3.7065
Isotropic polarizability alpha (Bohr^3): 56.39
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1285.9873
Zero-point vibrational energy (Hartree): 0.064848
Internal energy at 0 K (Hartree): -525.820888
Internal energy at 298.15 K (Hartree): -525.813506
Enthalpy at 298.15 K (Hartree): -525.812562
Free energy at 298.15 K (Hartree): -525.854088
Heat capacity at 298.15 K (cal/mol K): 25.187
Atomization energy at 0 K (kcal/mol): -1163.394155892
Atomization energy at 298.15 K (kcal/mol): -1168.537847165
Atomization enthalpy at 298.15 K (kcal/mol): -1174.462787143
Atomization free energy at 298.15 K (kcal/mol): -1087.072118749