Molecule SMILES: C#CC(C#C)(C#C)O
Rotational constants A, B, C (GHz): 2.13821, 2.10952, 1.48952
Dipole moment mu (Debye): 1.4363
Isotropic polarizability alpha (Bohr^3): 67.95
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 896.0475
Zero-point vibrational energy (Hartree): 0.078271
Internal energy at 0 K (Hartree): -344.068571
Internal energy at 298.15 K (Hartree): -344.059848
Enthalpy at 298.15 K (Hartree): -344.058904
Free energy at 298.15 K (Hartree): -344.101239
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1302.3924194641
Atomization energy at 298.15 K (kcal/mol): -1307.585683948
Atomization enthalpy at 298.15 K (kcal/mol): -1314.10424744
Atomization free energy at 298.15 K (kcal/mol): -1222.87698902