Molecule SMILES: CCOC(C#C)C(C)C
Rotational constants A, B, C (GHz): 2.03088, 1.12872, 0.76577
Dipole moment mu (Debye): 0.72
Isotropic polarizability alpha (Bohr^3): 89.1
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1577.4721
Zero-point vibrational energy (Hartree): 0.201522
Internal energy at 0 K (Hartree): -388.260058
Internal energy at 298.15 K (Hartree): -388.248618
Enthalpy at 298.15 K (Hartree): -388.247673
Free energy at 298.15 K (Hartree): -388.296942
Heat capacity at 298.15 K (cal/mol K): 41.184
Atomization energy at 0 K (kcal/mol): -2144.5000848291
Atomization energy at 298.15 K (kcal/mol): -2157.7631150531
Atomization enthalpy at 298.15 K (kcal/mol): -2170.803379582
Atomization free energy at 298.15 K (kcal/mol): -1991.648305064