Molecule SMILES: COC(=N)C(CO)C#C
Rotational constants A, B, C (GHz): 2.52303, 1.09999, 0.8118
Dipole moment mu (Debye): 0.7603
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1404.3283
Zero-point vibrational energy (Hartree): 0.145122
Internal energy at 0 K (Hartree): -439.048965
Internal energy at 298.15 K (Hartree): -439.038726
Enthalpy at 298.15 K (Hartree): -439.037782
Free energy at 298.15 K (Hartree): -439.084767
Heat capacity at 298.15 K (cal/mol K): 36.17
Atomization energy at 0 K (kcal/mol): -1727.4425432131
Atomization energy at 298.15 K (kcal/mol): -1737.0151930081
Atomization enthalpy at 298.15 K (kcal/mol): -1747.091105021
Atomization free energy at 298.15 K (kcal/mol): -1606.775072549