Molecule SMILES: C1NC11C2COCC1O2
Rotational constants A, B, C (GHz): 2.82489, 1.62194, 1.54599
Dipole moment mu (Debye): 1.5724
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 952.9169
Zero-point vibrational energy (Hartree): 0.149569
Internal energy at 0 K (Hartree): -439.022905
Internal energy at 298.15 K (Hartree): -439.015801
Enthalpy at 298.15 K (Hartree): -439.014857
Free energy at 298.15 K (Hartree): -439.054213
Heat capacity at 298.15 K (cal/mol K): 28.472
Atomization energy at 0 K (kcal/mol): -1711.089658673
Atomization energy at 298.15 K (kcal/mol): -1722.6295491831
Atomization enthalpy at 298.15 K (kcal/mol): -1732.705461196
Atomization free energy at 298.15 K (kcal/mol): -1587.602162563