Molecule SMILES: COC(CO)C1CN1
Rotational constants A, B, C (GHz): 2.46751, 1.66027, 1.10141
Dipole moment mu (Debye): 2.2654
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1111.1858
Zero-point vibrational energy (Hartree): 0.164096
Internal energy at 0 K (Hartree): -402.145294
Internal energy at 298.15 K (Hartree): -402.135891
Enthalpy at 298.15 K (Hartree): -402.134947
Free energy at 298.15 K (Hartree): -402.179884
Heat capacity at 298.15 K (cal/mol K): 32.837
Atomization energy at 0 K (kcal/mol): -1691.395288708
Atomization energy at 298.15 K (kcal/mol): -1702.3804612621
Atomization enthalpy at 298.15 K (kcal/mol): -1713.049996789
Atomization free energy at 298.15 K (kcal/mol): -1565.7234337691