Molecule SMILES: COC1CN(C=O)C1C
Rotational constants A, B, C (GHz): 3.05155, 1.02049, 0.81987
Dipole moment mu (Debye): 4.1254
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1422.7453
Zero-point vibrational energy (Hartree): 0.169226
Internal energy at 0 K (Hartree): -440.286952
Internal energy at 298.15 K (Hartree): -440.276994
Enthalpy at 298.15 K (Hartree): -440.27605
Free energy at 298.15 K (Hartree): -440.322917
Heat capacity at 298.15 K (cal/mol K): 34.646
Atomization energy at 0 K (kcal/mol): -1876.438907682
Atomization energy at 298.15 K (kcal/mol): -1887.964992994
Atomization enthalpy at 298.15 K (kcal/mol): -1899.226897017
Atomization free energy at 298.15 K (kcal/mol): -1742.502759213