Molecule SMILES: C1NC1C12COCC1O2
Rotational constants A, B, C (GHz): 3.64207, 1.22915, 1.10745
Dipole moment mu (Debye): 2.9456
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1136.2426
Zero-point vibrational energy (Hartree): 0.148726
Internal energy at 0 K (Hartree): -439.033297
Internal energy at 298.15 K (Hartree): -439.025545
Enthalpy at 298.15 K (Hartree): -439.024601
Free energy at 298.15 K (Hartree): -439.066102
Heat capacity at 298.15 K (cal/mol K): 29.392
Atomization energy at 0 K (kcal/mol): -1717.610732201
Atomization energy at 298.15 K (kcal/mol): -1728.7439968791
Atomization enthalpy at 298.15 K (kcal/mol): -1738.819908892
Atomization free energy at 298.15 K (kcal/mol): -1595.062617064