Molecule SMILES: NC(=O)C12OC1C1OC21
Rotational constants A, B, C (GHz): 3.73519, 1.37382, 1.14976
Dipole moment mu (Debye): 2.6478
Isotropic polarizability alpha (Bohr^3): 61.42
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1019.363
Zero-point vibrational energy (Hartree): 0.099327
Internal energy at 0 K (Hartree): -473.753637
Internal energy at 298.15 K (Hartree): -473.746111
Enthalpy at 298.15 K (Hartree): -473.745167
Free energy at 298.15 K (Hartree): -473.785811
Heat capacity at 298.15 K (cal/mol K): 28.674
Atomization energy at 0 K (kcal/mol): -1406.1309523261
Atomization energy at 298.15 K (kcal/mol): -1413.851195553
Atomization enthalpy at 298.15 K (kcal/mol): -1421.555123546
Atomization free energy at 298.15 K (kcal/mol): -1309.672778882