Molecule SMILES: CCC(COC)CC#C
Rotational constants A, B, C (GHz): 2.74683, 0.82009, 0.66964
Dipole moment mu (Debye): 1.4641
Isotropic polarizability alpha (Bohr^3): 89.31
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1735.6218
Zero-point vibrational energy (Hartree): 0.202247
Internal energy at 0 K (Hartree): -388.251348
Internal energy at 298.15 K (Hartree): -388.239906
Enthalpy at 298.15 K (Hartree): -388.238962
Free energy at 298.15 K (Hartree): -388.288903
Heat capacity at 298.15 K (cal/mol K): 40.346
Atomization energy at 0 K (kcal/mol): -2139.0344814391
Atomization energy at 298.15 K (kcal/mol): -2152.2962566451
Atomization enthalpy at 298.15 K (kcal/mol): -2165.337148683
Atomization free energy at 298.15 K (kcal/mol): -1986.603760213