Molecule SMILES: CCC(C)(C)OCC#C
Rotational constants A, B, C (GHz): 2.25205, 1.10548, 0.94374
Dipole moment mu (Debye): 1.1025
Isotropic polarizability alpha (Bohr^3): 87.33
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1409.4389
Zero-point vibrational energy (Hartree): 0.201188
Internal energy at 0 K (Hartree): -388.254598
Internal energy at 298.15 K (Hartree): -388.24335
Enthalpy at 298.15 K (Hartree): -388.242406
Free energy at 298.15 K (Hartree): -388.290834
Heat capacity at 298.15 K (cal/mol K): 41.675
Atomization energy at 0 K (kcal/mol): -2141.073885689
Atomization energy at 298.15 K (kcal/mol): -2154.4573976411
Atomization enthalpy at 298.15 K (kcal/mol): -2167.498289679
Atomization free energy at 298.15 K (kcal/mol): -1987.8154800921