Molecule SMILES: NC(=O)C1OCOC1=O
Rotational constants A, B, C (GHz): 2.48011, 1.70981, 1.15276
Dipole moment mu (Debye): 0.6622
Isotropic polarizability alpha (Bohr^3): 57.84
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1009.9825
Zero-point vibrational energy (Hartree): 0.101517
Internal energy at 0 K (Hartree): -511.023129
Internal energy at 298.15 K (Hartree): -511.015238
Enthalpy at 298.15 K (Hartree): -511.014293
Free energy at 298.15 K (Hartree): -511.056331
Heat capacity at 298.15 K (cal/mol K): 28.338
Atomization energy at 0 K (kcal/mol): -1438.563754991
Atomization energy at 298.15 K (kcal/mol): -1446.054329924
Atomization enthalpy at 298.15 K (kcal/mol): -1453.757630408
Atomization free energy at 298.15 K (kcal/mol): -1342.494637127