Molecule SMILES: NC(=O)C1(O)COC1=O
Rotational constants A, B, C (GHz): 2.43292, 1.45966, 1.34583
Dipole moment mu (Debye): 4.3096
Isotropic polarizability alpha (Bohr^3): 58.09
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1001.539
Zero-point vibrational energy (Hartree): 0.099538
Internal energy at 0 K (Hartree): -511.006899
Internal energy at 298.15 K (Hartree): -510.998059
Enthalpy at 298.15 K (Hartree): -510.997115
Free energy at 298.15 K (Hartree): -511.041284
Heat capacity at 298.15 K (cal/mol K): 31.087
Atomization energy at 0 K (kcal/mol): -1428.379283921
Atomization energy at 298.15 K (kcal/mol): -1435.274352813
Atomization enthalpy at 298.15 K (kcal/mol): -1442.978280806
Atomization free energy at 298.15 K (kcal/mol): -1333.052509204