Molecule SMILES: COC(=O)NC1COC1
Rotational constants A, B, C (GHz): 5.50333, 0.7142, 0.69968
Dipole moment mu (Debye): 2.303
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1636.042
Zero-point vibrational energy (Hartree): 0.146954
Internal energy at 0 K (Hartree): -476.235417
Internal energy at 298.15 K (Hartree): -476.225862
Enthalpy at 298.15 K (Hartree): -476.224918
Free energy at 298.15 K (Hartree): -476.271561
Heat capacity at 298.15 K (cal/mol K): 32.45
Atomization energy at 0 K (kcal/mol): -1707.766998518
Atomization energy at 298.15 K (kcal/mol): -1717.76823696
Atomization enthalpy at 298.15 K (kcal/mol): -1727.844148973
Atomization free energy at 298.15 K (kcal/mol): -1587.0581122601