Molecule SMILES: OC12CC(C1)OC(=N)C2
Rotational constants A, B, C (GHz): 2.99254, 1.54474, 1.2215
Dipole moment mu (Debye): 2.3382
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1033.7474
Zero-point vibrational energy (Hartree): 0.148852
Internal energy at 0 K (Hartree): -439.09127
Internal energy at 298.15 K (Hartree): -439.083716
Enthalpy at 298.15 K (Hartree): -439.082772
Free energy at 298.15 K (Hartree): -439.123139
Heat capacity at 298.15 K (cal/mol K): 30.575
Atomization energy at 0 K (kcal/mol): -1753.9893114581
Atomization energy at 298.15 K (kcal/mol): -1765.246822918
Atomization enthalpy at 298.15 K (kcal/mol): -1775.322734931
Atomization free energy at 298.15 K (kcal/mol): -1630.853847897