Molecule SMILES: CN=C1OC2C(O)C12
Rotational constants A, B, C (GHz): 4.53486, 1.49057, 1.41869
Dipole moment mu (Debye): 1.9165
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 923.9974
Zero-point vibrational energy (Hartree): 0.11784
Internal energy at 0 K (Hartree): -399.753047
Internal energy at 298.15 K (Hartree): -399.745501
Enthalpy at 298.15 K (Hartree): -399.744556
Free energy at 298.15 K (Hartree): -399.78508
Heat capacity at 298.15 K (cal/mol K): 27.621
Atomization energy at 0 K (kcal/mol): -1445.942005813
Atomization energy at 298.15 K (kcal/mol): -1454.538251604
Atomization enthalpy at 298.15 K (kcal/mol): -1462.835175602
Atomization free energy at 298.15 K (kcal/mol): -1345.407533905