Molecule SMILES: CC(C)(C(C#C)C#C)O
Rotational constants A, B, C (GHz): 1.79286, 1.64272, 1.06854
Dipole moment mu (Debye): 0.9927
Isotropic polarizability alpha (Bohr^3): 82.78
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1202.5542
Zero-point vibrational energy (Hartree): 0.153928
Internal energy at 0 K (Hartree): -385.825292
Internal energy at 298.15 K (Hartree): -385.814727
Enthalpy at 298.15 K (Hartree): -385.813783
Free energy at 298.15 K (Hartree): -385.859984
Heat capacity at 298.15 K (cal/mol K): 39.877
Atomization energy at 0 K (kcal/mol): -1872.365746763
Atomization energy at 298.15 K (kcal/mol): -1882.623636386
Atomization enthalpy at 298.15 K (kcal/mol): -1893.292544404
Atomization free energy at 298.15 K (kcal/mol): -1744.880390814