Molecule SMILES: CCC#CCC(C)OC
Rotational constants A, B, C (GHz): 3.38341, 0.61483, 0.54121
Dipole moment mu (Debye): 1.0841
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 2151.4999
Zero-point vibrational energy (Hartree): 0.202308
Internal energy at 0 K (Hartree): -388.265569
Internal energy at 298.15 K (Hartree): -388.25379
Enthalpy at 298.15 K (Hartree): -388.252846
Free energy at 298.15 K (Hartree): -388.304673
Heat capacity at 298.15 K (cal/mol K): 40.495
Atomization energy at 0 K (kcal/mol): -2147.9582869281
Atomization energy at 298.15 K (kcal/mol): -2161.0085916011
Atomization enthalpy at 298.15 K (kcal/mol): -2174.049483639
Atomization free energy at 298.15 K (kcal/mol): -1996.4995771431