Molecule SMILES: C1C2(COC2)OC(=O)N1
Rotational constants A, B, C (GHz): 4.11527, 1.16953, 1.06582
Dipole moment mu (Debye): 3.9854
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1117.1069
Zero-point vibrational energy (Hartree): 0.125688
Internal energy at 0 K (Hartree): -475.048282
Internal energy at 298.15 K (Hartree): -475.040716
Enthalpy at 298.15 K (Hartree): -475.039772
Free energy at 298.15 K (Hartree): -475.081108
Heat capacity at 298.15 K (cal/mol K): 27.896
Atomization energy at 0 K (kcal/mol): -1590.680721717
Atomization energy at 298.15 K (kcal/mol): -1600.152970072
Atomization enthalpy at 298.15 K (kcal/mol): -1609.0428900751
Atomization free energy at 298.15 K (kcal/mol): -1481.260722369