Molecule SMILES: CC1(O)C2COC(=N)C12
Rotational constants A, B, C (GHz): 2.76079, 1.41781, 1.25918
Dipole moment mu (Debye): 2.1319
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1067.3986
Zero-point vibrational energy (Hartree): 0.147824
Internal energy at 0 K (Hartree): -439.091629
Internal energy at 298.15 K (Hartree): -439.083375
Enthalpy at 298.15 K (Hartree): -439.082431
Free energy at 298.15 K (Hartree): -439.124051
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1754.2145871891
Atomization energy at 298.15 K (kcal/mol): -1765.0328423491
Atomization enthalpy at 298.15 K (kcal/mol): -1775.108754362
Atomization free energy at 298.15 K (kcal/mol): -1631.4261361051