Molecule SMILES: C#CC1(COCO1)C#C
Rotational constants A, B, C (GHz): 2.17131, 1.6399, 1.19212
Dipole moment mu (Debye): 1.1608
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1064.9712
Zero-point vibrational energy (Hartree): 0.110064
Internal energy at 0 K (Hartree): -420.537219
Internal energy at 298.15 K (Hartree): -420.528646
Enthalpy at 298.15 K (Hartree): -420.527701
Free energy at 298.15 K (Hartree): -420.570801
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1555.6067336711
Atomization energy at 298.15 K (kcal/mol): -1563.559782737
Atomization enthalpy at 298.15 K (kcal/mol): -1571.856079226
Atomization free energy at 298.15 K (kcal/mol): -1453.910742604