Molecule SMILES: CC1(O)C2OC(=N)C12C
Rotational constants A, B, C (GHz): 2.48974, 1.56006, 1.26309
Dipole moment mu (Debye): 2.9507
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1065.0803
Zero-point vibrational energy (Hartree): 0.145125
Internal energy at 0 K (Hartree): -439.05879
Internal energy at 298.15 K (Hartree): -439.049634
Enthalpy at 298.15 K (Hartree): -439.04869
Free energy at 298.15 K (Hartree): -439.092026
Heat capacity at 298.15 K (cal/mol K): 34.537
Atomization energy at 0 K (kcal/mol): -1733.6078191381
Atomization energy at 298.15 K (kcal/mol): -1743.8600611801
Atomization enthalpy at 298.15 K (kcal/mol): -1753.9359731931
Atomization free energy at 298.15 K (kcal/mol): -1611.33016038