Molecule SMILES: CC12COC(=N)C1C2O
Rotational constants A, B, C (GHz): 2.46917, 1.52107, 1.348
Dipole moment mu (Debye): 3.1388
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1049.717
Zero-point vibrational energy (Hartree): 0.148053
Internal energy at 0 K (Hartree): -439.090434
Internal energy at 298.15 K (Hartree): -439.082112
Enthalpy at 298.15 K (Hartree): -439.081167
Free energy at 298.15 K (Hartree): -439.122975
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1753.4647139341
Atomization energy at 298.15 K (kcal/mol): -1764.240298482
Atomization enthalpy at 298.15 K (kcal/mol): -1774.315582986
Atomization free energy at 298.15 K (kcal/mol): -1630.750936421