Molecule SMILES: C1C(=O)NC(=O)OCO1
Rotational constants A, B, C (GHz): 2.43471, 1.74839, 1.09687
Dipole moment mu (Debye): 2.5812
Isotropic polarizability alpha (Bohr^3): 59.76
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1027.0511
Zero-point vibrational energy (Hartree): 0.102187
Internal energy at 0 K (Hartree): -511.018763
Internal energy at 298.15 K (Hartree): -511.011237
Enthalpy at 298.15 K (Hartree): -511.010293
Free energy at 298.15 K (Hartree): -511.051516
Heat capacity at 298.15 K (cal/mol K): 27.132
Atomization energy at 0 K (kcal/mol): -1435.8240506971
Atomization energy at 298.15 K (kcal/mol): -1443.543666415
Atomization enthalpy at 298.15 K (kcal/mol): -1451.247594408
Atomization free energy at 298.15 K (kcal/mol): -1339.4731812921