Molecule SMILES: CC(C)CC#CCO
Rotational constants A, B, C (GHz): 5.2789, 0.70841, 0.67897
Dipole moment mu (Debye): 1.2012
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1723.5303
Zero-point vibrational energy (Hartree): 0.174199
Internal energy at 0 K (Hartree): -348.978111
Internal energy at 298.15 K (Hartree): -348.967712
Enthalpy at 298.15 K (Hartree): -348.966768
Free energy at 298.15 K (Hartree): -349.015422
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -1871.7664756681
Atomization energy at 298.15 K (kcal/mol): -1883.0164570201
Atomization enthalpy at 298.15 K (kcal/mol): -1894.278988552
Atomization free energy at 298.15 K (kcal/mol): -1741.6807224231