Molecule SMILES: CC(C)C#CCCO
Rotational constants A, B, C (GHz): 5.9689, 0.65481, 0.61205
Dipole moment mu (Debye): 1.4475
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1852.0058
Zero-point vibrational energy (Hartree): 0.174602
Internal energy at 0 K (Hartree): -348.983212
Internal energy at 298.15 K (Hartree): -348.972768
Enthalpy at 298.15 K (Hartree): -348.971824
Free energy at 298.15 K (Hartree): -349.020575
Heat capacity at 298.15 K (cal/mol K): 35.889
Atomization energy at 0 K (kcal/mol): -1874.967399077
Atomization energy at 298.15 K (kcal/mol): -1886.189142524
Atomization enthalpy at 298.15 K (kcal/mol): -1897.451674056
Atomization free energy at 298.15 K (kcal/mol): -1744.9142763001