Molecule SMILES: CC1COC(=N)C2OC12
Rotational constants A, B, C (GHz): 2.84814, 1.58463, 1.21015
Dipole moment mu (Debye): 3.7131
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1054.0186
Zero-point vibrational energy (Hartree): 0.148835
Internal energy at 0 K (Hartree): -439.08072
Internal energy at 298.15 K (Hartree): -439.07279
Enthalpy at 298.15 K (Hartree): -439.071846
Free energy at 298.15 K (Hartree): -439.113322
Heat capacity at 298.15 K (cal/mol K): 30.331
Atomization energy at 0 K (kcal/mol): -1747.369091508
Atomization energy at 298.15 K (kcal/mol): -1758.390659584
Atomization enthalpy at 298.15 K (kcal/mol): -1768.466571597
Atomization free energy at 298.15 K (kcal/mol): -1624.693592044