Molecule SMILES: OCC1C2NC(=O)OC12
Rotational constants A, B, C (GHz): 2.65842, 1.48599, 1.24061
Dipole moment mu (Debye): 4.4285
Isotropic polarizability alpha (Bohr^3): 63.51
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0391
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1030.5685
Zero-point vibrational energy (Hartree): 0.125581
Internal energy at 0 K (Hartree): -475.040789
Internal energy at 298.15 K (Hartree): -475.032964
Enthalpy at 298.15 K (Hartree): -475.03202
Free energy at 298.15 K (Hartree): -475.07396
Heat capacity at 298.15 K (cal/mol K): 29.288
Atomization energy at 0 K (kcal/mol): -1585.9787967801
Atomization energy at 298.15 K (kcal/mol): -1595.288520304
Atomization enthalpy at 298.15 K (kcal/mol): -1604.178440307
Atomization free energy at 298.15 K (kcal/mol): -1476.775288037