Molecule SMILES: COC1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.40512, 1.21702, 0.92748
Dipole moment mu (Debye): 2.1467
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1215.9934
Zero-point vibrational energy (Hartree): 0.123752
Internal energy at 0 K (Hartree): -475.063357
Internal energy at 298.15 K (Hartree): -475.054945
Enthalpy at 298.15 K (Hartree): -475.054001
Free energy at 298.15 K (Hartree): -475.097078
Heat capacity at 298.15 K (cal/mol K): 30.166
Atomization energy at 0 K (kcal/mol): -1600.140419892
Atomization energy at 298.15 K (kcal/mol): -1609.081795633
Atomization enthalpy at 298.15 K (kcal/mol): -1617.971715636
Atomization free energy at 298.15 K (kcal/mol): -1491.2820410991