Molecule SMILES: CC#CC(O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.07668, 1.113, 0.92125
Dipole moment mu (Debye): 5.3773
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.277
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1343.9115
Zero-point vibrational energy (Hartree): 0.096046
Internal energy at 0 K (Hartree): -399.474556
Internal energy at 298.15 K (Hartree): -399.464224
Enthalpy at 298.15 K (Hartree): -399.46328
Free energy at 298.15 K (Hartree): -399.511385
Heat capacity at 298.15 K (cal/mol K): 35.061
Atomization energy at 0 K (kcal/mol): -1504.3568186231
Atomization energy at 298.15 K (kcal/mol): -1510.317526614
Atomization enthalpy at 298.15 K (kcal/mol): -1518.021454607
Atomization free energy at 298.15 K (kcal/mol): -1411.331746918