Molecule SMILES: NC(=O)OC1CC2OC12
Rotational constants A, B, C (GHz): 4.33084, 1.01166, 0.90946
Dipole moment mu (Debye): 1.2145
Isotropic polarizability alpha (Bohr^3): 65.16
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1257.8635
Zero-point vibrational energy (Hartree): 0.123618
Internal energy at 0 K (Hartree): -475.020533
Internal energy at 298.15 K (Hartree): -475.012188
Enthalpy at 298.15 K (Hartree): -475.011244
Free energy at 298.15 K (Hartree): -475.054975
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1573.2679744761
Atomization energy at 298.15 K (kcal/mol): -1582.25139332
Atomization enthalpy at 298.15 K (kcal/mol): -1591.141313323
Atomization free energy at 298.15 K (kcal/mol): -1464.862029672