Molecule SMILES: CC#CC(C)(CO)C#C
Rotational constants A, B, C (GHz): 1.95876, 1.06476, 0.97768
Dipole moment mu (Debye): 2.1757
Isotropic polarizability alpha (Bohr^3): 86.49
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1410.8636
Zero-point vibrational energy (Hartree): 0.154717
Internal energy at 0 K (Hartree): -385.827448
Internal energy at 298.15 K (Hartree): -385.81626
Enthalpy at 298.15 K (Hartree): -385.815316
Free energy at 298.15 K (Hartree): -385.864796
Heat capacity at 298.15 K (cal/mol K): 39.309
Atomization energy at 0 K (kcal/mol): -1873.7186561671
Atomization energy at 298.15 K (kcal/mol): -1883.5856076831
Atomization enthalpy at 298.15 K (kcal/mol): -1894.254515701
Atomization free energy at 298.15 K (kcal/mol): -1747.8999641221