Molecule SMILES: OCCC12CC1OC=N2
Rotational constants A, B, C (GHz): 4.37197, 0.93587, 0.8582
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1344.7041
Zero-point vibrational energy (Hartree): 0.147987
Internal energy at 0 K (Hartree): -439.073715
Internal energy at 298.15 K (Hartree): -439.065379
Enthalpy at 298.15 K (Hartree): -439.064434
Free energy at 298.15 K (Hartree): -439.107233
Heat capacity at 298.15 K (cal/mol K): 31.147
Atomization energy at 0 K (kcal/mol): -1742.9733909631
Atomization energy at 298.15 K (kcal/mol): -1753.740190385
Atomization enthalpy at 298.15 K (kcal/mol): -1763.815474889
Atomization free energy at 298.15 K (kcal/mol): -1620.872689743