Molecule SMILES: CCCOC(C)CC#C
Rotational constants A, B, C (GHz): 2.15796, 0.84642, 0.64162
Dipole moment mu (Debye): 1.3306
Isotropic polarizability alpha (Bohr^3): 88.6
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1827.0124
Zero-point vibrational energy (Hartree): 0.201732
Internal energy at 0 K (Hartree): -388.260528
Internal energy at 298.15 K (Hartree): -388.249034
Enthalpy at 298.15 K (Hartree): -388.248089
Free energy at 298.15 K (Hartree): -388.298489
Heat capacity at 298.15 K (cal/mol K): 40.676
Atomization energy at 0 K (kcal/mol): -2144.7950140591
Atomization energy at 298.15 K (kcal/mol): -2158.024158797
Atomization enthalpy at 298.15 K (kcal/mol): -2171.064423326
Atomization free energy at 298.15 K (kcal/mol): -1992.619061487