Molecule SMILES: CC1OCCNC(=O)O1
Rotational constants A, B, C (GHz): 2.2478, 1.70492, 1.02734
Dipole moment mu (Debye): 4.1238
Isotropic polarizability alpha (Bohr^3): 69.2
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1145.1731
Zero-point vibrational energy (Hartree): 0.148898
Internal energy at 0 K (Hartree): -476.270155
Internal energy at 298.15 K (Hartree): -476.261847
Enthalpy at 298.15 K (Hartree): -476.260903
Free energy at 298.15 K (Hartree): -476.303204
Heat capacity at 298.15 K (cal/mol K): 31.277
Atomization energy at 0 K (kcal/mol): -1729.5654061601
Atomization energy at 298.15 K (kcal/mol): -1740.349148325
Atomization enthalpy at 298.15 K (kcal/mol): -1750.425060338
Atomization free energy at 298.15 K (kcal/mol): -1606.914379547