Molecule SMILES: CC(O)C12COCC1N2
Rotational constants A, B, C (GHz): 3.02179, 1.19981, 1.15963
Dipole moment mu (Debye): 1.096
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1175.2665
Zero-point vibrational energy (Hartree): 0.171328
Internal energy at 0 K (Hartree): -440.26184
Internal energy at 298.15 K (Hartree): -440.252949
Enthalpy at 298.15 K (Hartree): -440.252004
Free energy at 298.15 K (Hartree): -440.2955
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1860.6809016741
Atomization energy at 298.15 K (kcal/mol): -1872.8765390891
Atomization enthalpy at 298.15 K (kcal/mol): -1884.137815603
Atomization free energy at 298.15 K (kcal/mol): -1725.29834496