Molecule SMILES: OCC(CC#C)C1CO1
Rotational constants A, B, C (GHz): 2.72353, 1.012, 0.79062
Dipole moment mu (Debye): 0.869
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1432.5909
Zero-point vibrational energy (Hartree): 0.156671
Internal energy at 0 K (Hartree): -422.961055
Internal energy at 298.15 K (Hartree): -422.951254
Enthalpy at 298.15 K (Hartree): -422.950309
Free energy at 298.15 K (Hartree): -422.996302
Heat capacity at 298.15 K (cal/mol K): 35.569
Atomization energy at 0 K (kcal/mol): -1820.8823983671
Atomization energy at 298.15 K (kcal/mol): -1831.6190773571
Atomization enthalpy at 298.15 K (kcal/mol): -1842.287357866
Atomization free energy at 298.15 K (kcal/mol): -1693.4892862411