Molecule SMILES: CC#CC1(C)COCO1
Rotational constants A, B, C (GHz): 3.10106, 0.96198, 0.89437
Dipole moment mu (Debye): 1.7589
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1414.677
Zero-point vibrational energy (Hartree): 0.157447
Internal energy at 0 K (Hartree): -423.003537
Internal energy at 298.15 K (Hartree): -422.993727
Enthalpy at 298.15 K (Hartree): -422.992783
Free energy at 298.15 K (Hartree): -423.040456
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1847.5402357051
Atomization energy at 298.15 K (kcal/mol): -1858.2712671141
Atomization enthalpy at 298.15 K (kcal/mol): -1868.940175132
Atomization free energy at 298.15 K (kcal/mol): -1721.1963186271