Molecule SMILES: NC(=O)C(O)C1COC1
Rotational constants A, B, C (GHz): 2.97115, 1.12185, 0.87601
Dipole moment mu (Debye): 3.2515
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1290.573
Zero-point vibrational energy (Hartree): 0.146864
Internal energy at 0 K (Hartree): -476.227293
Internal energy at 298.15 K (Hartree): -476.217886
Enthalpy at 298.15 K (Hartree): -476.216942
Free energy at 298.15 K (Hartree): -476.262761
Heat capacity at 298.15 K (cal/mol K): 33.441
Atomization energy at 0 K (kcal/mol): -1702.669115402
Atomization energy at 298.15 K (kcal/mol): -1712.763225176
Atomization enthalpy at 298.15 K (kcal/mol): -1722.8391371891
Atomization free energy at 298.15 K (kcal/mol): -1581.53603306