Molecule SMILES: CCC(CC#CC)OC
Rotational constants A, B, C (GHz): 3.15972, 0.73395, 0.63848
Dipole moment mu (Debye): 1.1616
Isotropic polarizability alpha (Bohr^3): 91.84
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1862.211
Zero-point vibrational energy (Hartree): 0.201888
Internal energy at 0 K (Hartree): -388.266063
Internal energy at 298.15 K (Hartree): -388.253991
Enthalpy at 298.15 K (Hartree): -388.253047
Free energy at 298.15 K (Hartree): -388.30603
Heat capacity at 298.15 K (cal/mol K): 40.775
Atomization energy at 0 K (kcal/mol): -2148.268276374
Atomization energy at 298.15 K (kcal/mol): -2161.1347209101
Atomization enthalpy at 298.15 K (kcal/mol): -2174.175612948
Atomization free energy at 298.15 K (kcal/mol): -1997.3511068561