Molecule SMILES: C1CN1C(=O)OCCO
Rotational constants A, B, C (GHz): 3.40913, 0.8947, 0.74566
Dipole moment mu (Debye): 1.9466
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1510.2199
Zero-point vibrational energy (Hartree): 0.146632
Internal energy at 0 K (Hartree): -476.221359
Internal energy at 298.15 K (Hartree): -476.211887
Enthalpy at 298.15 K (Hartree): -476.210942
Free energy at 298.15 K (Hartree): -476.257301
Heat capacity at 298.15 K (cal/mol K): 32.909
Atomization energy at 0 K (kcal/mol): -1698.9454769961
Atomization energy at 298.15 K (kcal/mol): -1708.998798685
Atomization enthalpy at 298.15 K (kcal/mol): -1719.074083189
Atomization free energy at 298.15 K (kcal/mol): -1578.10983392