Molecule SMILES: CN1C2COC(C=O)C12
Rotational constants A, B, C (GHz): 2.63189, 1.56048, 1.34169
Dipole moment mu (Debye): 2.9349
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1020.2474
Zero-point vibrational energy (Hartree): 0.147055
Internal energy at 0 K (Hartree): -439.05425
Internal energy at 298.15 K (Hartree): -439.046007
Enthalpy at 298.15 K (Hartree): -439.045063
Free energy at 298.15 K (Hartree): -439.087163
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1730.7589282781
Atomization energy at 298.15 K (kcal/mol): -1741.584086037
Atomization enthalpy at 298.15 K (kcal/mol): -1751.6599980501
Atomization free energy at 298.15 K (kcal/mol): -1608.278584113