Molecule SMILES: CC1=NC(C#C)C(=O)O1
Rotational constants A, B, C (GHz): 2.77059, 1.39915, 1.01225
Dipole moment mu (Debye): 2.2585
Isotropic polarizability alpha (Bohr^3): 69.11
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1140.4575
Zero-point vibrational energy (Hartree): 0.099133
Internal energy at 0 K (Hartree): -436.703005
Internal energy at 298.15 K (Hartree): -436.694752
Enthalpy at 298.15 K (Hartree): -436.693807
Free energy at 298.15 K (Hartree): -436.736189
Heat capacity at 298.15 K (cal/mol K): 29.826
Atomization energy at 0 K (kcal/mol): -1511.0347694011
Atomization energy at 298.15 K (kcal/mol): -1518.2994410941
Atomization enthalpy at 298.15 K (kcal/mol): -1526.002741578
Atomization free energy at 298.15 K (kcal/mol): -1415.4664037191