Molecule SMILES: O=C1C2C3OC(=O)N1C23
Rotational constants A, B, C (GHz): 2.75258, 2.16513, 1.50093
Dipole moment mu (Debye): 5.9628
Isotropic polarizability alpha (Bohr^3): 57.93
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): -0.0448
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 821.993
Zero-point vibrational energy (Hartree): 0.07835
Internal energy at 0 K (Hartree): -472.625447
Internal energy at 298.15 K (Hartree): -472.619405
Enthalpy at 298.15 K (Hartree): -472.618461
Free energy at 298.15 K (Hartree): -472.656082
Heat capacity at 298.15 K (cal/mol K): 23.425
Atomization energy at 0 K (kcal/mol): -1326.0331935301
Atomization energy at 298.15 K (kcal/mol): -1332.907554625
Atomization enthalpy at 298.15 K (kcal/mol): -1339.425490608
Atomization free energy at 298.15 K (kcal/mol): -1241.980245507