Molecule SMILES: O=CC#CC1(CN1)C#C
Rotational constants A, B, C (GHz): 3.04638, 0.84469, 0.69407
Dipole moment mu (Debye): 3.2447
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1542.2392
Zero-point vibrational energy (Hartree): 0.097919
Internal energy at 0 K (Hartree): -399.452265
Internal energy at 298.15 K (Hartree): -399.44312
Enthalpy at 298.15 K (Hartree): -399.442175
Free energy at 298.15 K (Hartree): -399.487325
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1490.3690155041
Atomization energy at 298.15 K (kcal/mol): -1497.0745766781
Atomization enthalpy at 298.15 K (kcal/mol): -1504.777877162
Atomization free energy at 298.15 K (kcal/mol): -1396.233880378