Molecule SMILES: c1c(ocn1)C#CCO
Rotational constants A, B, C (GHz): 7.17517, 0.64146, 0.61392
Dipole moment mu (Debye): 2.8774
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1733.9903
Zero-point vibrational energy (Hartree): 0.101069
Internal energy at 0 K (Hartree): -436.676376
Internal energy at 298.15 K (Hartree): -436.668047
Enthalpy at 298.15 K (Hartree): -436.667103
Free energy at 298.15 K (Hartree): -436.711073
Heat capacity at 298.15 K (cal/mol K): 28.578
Atomization energy at 0 K (kcal/mol): -1494.3248322401
Atomization energy at 298.15 K (kcal/mol): -1501.541813249
Atomization enthalpy at 298.15 K (kcal/mol): -1509.245741242
Atomization free energy at 298.15 K (kcal/mol): -1399.705887675