Molecule SMILES: CCC1=C(N)OC(=N)O1
Rotational constants A, B, C (GHz): 2.34772, 1.41141, 0.93341
Dipole moment mu (Debye): 4.0292
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1252.7184
Zero-point vibrational energy (Hartree): 0.135746
Internal energy at 0 K (Hartree): -455.171542
Internal energy at 298.15 K (Hartree): -455.162631
Enthalpy at 298.15 K (Hartree): -455.161687
Free energy at 298.15 K (Hartree): -455.205428
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -1655.756542562
Atomization energy at 298.15 K (kcal/mol): -1665.273344056
Atomization enthalpy at 298.15 K (kcal/mol): -1674.756260064
Atomization free energy at 298.15 K (kcal/mol): -1540.2641386211