Molecule SMILES: OCCC1=NOC(=N)O1
Rotational constants A, B, C (GHz): 6.57628, 0.77871, 0.70232
Dipole moment mu (Debye): 3.0168
Isotropic polarizability alpha (Bohr^3): 65.05
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1512.1832
Zero-point vibrational energy (Hartree): 0.111561
Internal energy at 0 K (Hartree): -491.066279
Internal energy at 298.15 K (Hartree): -491.057746
Enthalpy at 298.15 K (Hartree): -491.056801
Free energy at 298.15 K (Hartree): -491.100719
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1453.3698298461
Atomization energy at 298.15 K (kcal/mol): -1461.346096745
Atomization enthalpy at 298.15 K (kcal/mol): -1469.6423932341
Atomization free energy at 298.15 K (kcal/mol): -1351.3400039911