Molecule SMILES: c1c(nno1)OC2CC2
Rotational constants A, B, C (GHz): 5.47968, 0.97691, 0.88336
Dipole moment mu (Debye): 2.9235
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1271.7285
Zero-point vibrational energy (Hartree): 0.111902
Internal energy at 0 K (Hartree): -453.887658
Internal energy at 298.15 K (Hartree): -453.880084
Enthalpy at 298.15 K (Hartree): -453.87914
Free energy at 298.15 K (Hartree): -453.921173
Heat capacity at 298.15 K (cal/mol K): 27.653
Atomization energy at 0 K (kcal/mol): -1477.9593975201
Atomization energy at 298.15 K (kcal/mol): -1486.5380730591
Atomization enthalpy at 298.15 K (kcal/mol): -1494.8349970571
Atomization free energy at 298.15 K (kcal/mol): -1375.605149512