Molecule SMILES: C1CC2COC1OC=N2
Rotational constants A, B, C (GHz): 2.20526, 2.13154, 1.86334
Dipole moment mu (Debye): 2.1417
Isotropic polarizability alpha (Bohr^3): 70.2
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 877.8716
Zero-point vibrational energy (Hartree): 0.151912
Internal energy at 0 K (Hartree): -439.104439
Internal energy at 298.15 K (Hartree): -439.09757
Enthalpy at 298.15 K (Hartree): -439.096626
Free energy at 298.15 K (Hartree): -439.13579
Heat capacity at 298.15 K (cal/mol K): 27.347
Atomization energy at 0 K (kcal/mol): -1762.2529774791
Atomization energy at 298.15 K (kcal/mol): -1773.9403326041
Atomization enthalpy at 298.15 K (kcal/mol): -1784.0162446171
Atomization free energy at 298.15 K (kcal/mol): -1638.792464256