Molecule SMILES: CN(C=O)C1COC1
Rotational constants A, B, C (GHz): 3.81478, 1.3827, 1.20201
Dipole moment mu (Debye): 3.7115
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1031.6902
Zero-point vibrational energy (Hartree): 0.1418
Internal energy at 0 K (Hartree): -400.989299
Internal energy at 298.15 K (Hartree): -400.980858
Enthalpy at 298.15 K (Hartree): -400.979913
Free energy at 298.15 K (Hartree): -401.023814
Heat capacity at 298.15 K (cal/mol K): 28.729
Atomization energy at 0 K (kcal/mol): -1593.849642167
Atomization energy at 298.15 K (kcal/mol): -1603.661372891
Atomization enthalpy at 298.15 K (kcal/mol): -1613.144288899
Atomization free energy at 298.15 K (kcal/mol): -1481.501685825