Molecule SMILES: C#CC(CO)(C#N)C#N
Rotational constants A, B, C (GHz): 1.75259, 1.48896, 1.30372
Dipole moment mu (Debye): 5.6371
Isotropic polarizability alpha (Bohr^3): 68.47
HOMO energy (Hartree): -0.3114
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1080.5644
Zero-point vibrational energy (Hartree): 0.085739
Internal energy at 0 K (Hartree): -415.565198
Internal energy at 298.15 K (Hartree): -415.555451
Enthalpy at 298.15 K (Hartree): -415.554507
Free energy at 298.15 K (Hartree): -415.600227
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -1412.6313180571
Atomization energy at 298.15 K (kcal/mol): -1418.0699385601
Atomization enthalpy at 298.15 K (kcal/mol): -1425.180870548
Atomization free energy at 298.15 K (kcal/mol): -1324.8541041191