Molecule SMILES: O=C1NC(CC#C)CO1
Rotational constants A, B, C (GHz): 3.19455, 1.13091, 0.91398
Dipole moment mu (Debye): 4.783
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1240.4813
Zero-point vibrational energy (Hartree): 0.124773
Internal energy at 0 K (Hartree): -437.903881
Internal energy at 298.15 K (Hartree): -437.895615
Enthalpy at 298.15 K (Hartree): -437.89467
Free energy at 298.15 K (Hartree): -437.937408
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1636.7436473711
Atomization energy at 298.15 K (kcal/mol): -1645.777266935
Atomization enthalpy at 298.15 K (kcal/mol): -1654.666559429
Atomization free energy at 298.15 K (kcal/mol): -1528.0195555041