Molecule SMILES: OC(CC#C)CC1CO1
Rotational constants A, B, C (GHz): 5.41677, 0.72417, 0.67566
Dipole moment mu (Debye): 3.5783
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1644.5069
Zero-point vibrational energy (Hartree): 0.156575
Internal energy at 0 K (Hartree): -422.965971
Internal energy at 298.15 K (Hartree): -422.956267
Enthalpy at 298.15 K (Hartree): -422.955323
Free energy at 298.15 K (Hartree): -423.001172
Heat capacity at 298.15 K (cal/mol K): 35.498
Atomization energy at 0 K (kcal/mol): -1823.9672326111
Atomization energy at 298.15 K (kcal/mol): -1834.7647799741
Atomization enthalpy at 298.15 K (kcal/mol): -1845.433687992
Atomization free energy at 298.15 K (kcal/mol): -1696.5452550711