Molecule SMILES: NC12COC1COC2=O
Rotational constants A, B, C (GHz): 2.2942, 1.93692, 1.43228
Dipole moment mu (Debye): 3.032
Isotropic polarizability alpha (Bohr^3): 63.82
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 941.4349
Zero-point vibrational energy (Hartree): 0.125757
Internal energy at 0 K (Hartree): -475.035384
Internal energy at 298.15 K (Hartree): -475.027834
Enthalpy at 298.15 K (Hartree): -475.02689
Free energy at 298.15 K (Hartree): -475.067435
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1582.5871106351
Atomization energy at 298.15 K (kcal/mol): -1592.069399134
Atomization enthalpy at 298.15 K (kcal/mol): -1600.959319137
Atomization free energy at 298.15 K (kcal/mol): -1472.680791812