Molecule SMILES: C#CC(C#C)(C#N)O
Rotational constants A, B, C (GHz): 2.14735, 2.13172, 1.50442
Dipole moment mu (Debye): 4.7882
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2934
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 872.3975
Zero-point vibrational energy (Hartree): 0.067783
Internal energy at 0 K (Hartree): -360.171635
Internal energy at 298.15 K (Hartree): -360.163204
Enthalpy at 298.15 K (Hartree): -360.16226
Free energy at 298.15 K (Hartree): -360.204232
Heat capacity at 298.15 K (cal/mol K): 29.87
Atomization energy at 0 K (kcal/mol): -1218.461835696
Atomization energy at 298.15 K (kcal/mol): -1222.9491525551
Atomization enthalpy at 298.15 K (kcal/mol): -1228.874720042
Atomization free energy at 298.15 K (kcal/mol): -1145.27922608