Molecule SMILES: CC1=NC(CO)CO1
Rotational constants A, B, C (GHz): 3.98429, 1.44235, 1.13475
Dipole moment mu (Debye): 2.3322
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1050.7303
Zero-point vibrational energy (Hartree): 0.142787
Internal energy at 0 K (Hartree): -401.022248
Internal energy at 298.15 K (Hartree): -401.014173
Enthalpy at 298.15 K (Hartree): -401.013229
Free energy at 298.15 K (Hartree): -401.055229
Heat capacity at 298.15 K (cal/mol K): 28.928
Atomization energy at 0 K (kcal/mol): -1614.525436208
Atomization energy at 298.15 K (kcal/mol): -1624.5668352261
Atomization enthalpy at 298.15 K (kcal/mol): -1634.050378743
Atomization free energy at 298.15 K (kcal/mol): -1501.21488106