Molecule SMILES: c1c(nco1)C#CCO
Rotational constants A, B, C (GHz): 7.16989, 0.64654, 0.59527
Dipole moment mu (Debye): 0.9023
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1748.5314
Zero-point vibrational energy (Hartree): 0.100963
Internal energy at 0 K (Hartree): -436.673461
Internal energy at 298.15 K (Hartree): -436.665067
Enthalpy at 298.15 K (Hartree): -436.664122
Free energy at 298.15 K (Hartree): -436.709164
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1492.495643505
Atomization energy at 298.15 K (kcal/mol): -1499.6718364291
Atomization enthalpy at 298.15 K (kcal/mol): -1507.375136913
Atomization free energy at 298.15 K (kcal/mol): -1398.5079729941