Molecule SMILES: CCC#CC(CC)CO
Rotational constants A, B, C (GHz): 2.25044, 0.73303, 0.58111
Dipole moment mu (Debye): 1.5049
Isotropic polarizability alpha (Bohr^3): 92.12
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1999.0916
Zero-point vibrational energy (Hartree): 0.203043
Internal energy at 0 K (Hartree): -388.272182
Internal energy at 298.15 K (Hartree): -388.260374
Enthalpy at 298.15 K (Hartree): -388.25943
Free energy at 298.15 K (Hartree): -388.311418
Heat capacity at 298.15 K (cal/mol K): 40.844
Atomization energy at 0 K (kcal/mol): -2152.1080039451
Atomization energy at 298.15 K (kcal/mol): -2165.1401108571
Atomization enthalpy at 298.15 K (kcal/mol): -2178.181002895
Atomization free energy at 298.15 K (kcal/mol): -2000.7321253481